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Chemistry

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Also known as: Neothramycins, 67298-49-1, 3,8-dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one, Nsc 285223, Neuro_000143, 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one
Molecular Formula
C13H14N2O4
Molecular Weight
262.26  g/mol
InChI Key
FXMOIYLVKOALHC-UHFFFAOYSA-N

Neothramycins
1 2D Structure

Neothramycins

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
2.1.2 InChI
InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3
2.1.3 InChI Key
FXMOIYLVKOALHC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=O)N3C(CCC3O)C=N2)O
2.2 Synonyms
2.2.1 MeSH Synonyms

1. Neothramycins

2.2.2 Depositor-Supplied Synonyms

1. Neothramycins

2. 67298-49-1

3. 3,8-dihydroxy-7-methoxy-1,2,3,11a-tetrahydro-5h-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

4. Nsc 285223

5. Neuro_000143

6. 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-5h-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one

7. 3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

2.3 Create Date
2005-08-01
3 Chemical and Physical Properties
Molecular Weight 262.26 g/mol
Molecular Formula C13H14N2O4
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass262.09535693 g/mol
Monoisotopic Mass262.09535693 g/mol
Topological Polar Surface Area82.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity400
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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