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2D Structure
Also known as: Bbo-8520, Schembl24918065, Ex-a8854, Hy-158107, Cs-1047404, 2893809-51-1
Molecular Formula
C35H33F6N7O2S
Molecular Weight
729.7  g/mol
InChI Key
RIVFEDYNLHJKEZ-VHJOERAISA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-amino-4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
2.1.2 InChI
InChI=1S/C35H33F6N7O2S/c1-4-25(49)47-13-18(3)48(14-17(47)2)32-21-10-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(12-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-5-9-46(34)15-19(36)11-34/h4,6-7,10,17-19H,1,5,8-9,11,13-16,43H2,2-3H3/t17-,18+,19-,34+/m1/s1
2.1.3 InChI Key
RIVFEDYNLHJKEZ-VHJOERAISA-N
2.1.4 Canonical SMILES
CC1CN(C(CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OCC67CCCN6CC(C7)F
2.1.5 Isomeric SMILES
C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OC[C@@]67CCCN6C[C@@H](C7)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Bbo-8520

2. Schembl24918065

3. Ex-a8854

4. Hy-158107

5. Cs-1047404

6. 2893809-51-1

2.3 Create Date
2023-02-01
3 Chemical and Physical Properties
Molecular Weight 729.7 g/mol
Molecular Formula C35H33F6N7O2S
XLogP37.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area140
Heavy Atom Count51
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1