(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile

C31H32FN3O — CID 153375677

IUPAC(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC(C)c1ccc(-c2nc3c(n2Cc2ccccc2F)CC[C@]2(C)[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C31H32FN3O/c1-19(2)21-10-12-22(13-11-21)29-34-28-26(35(29)18-23-8-6-7-9-25(23)32)14-15-30(4)20(3)27(36)24(17-33)16-31(28,30)5/h6-13,16,19-20H,14-15,18H2,1-5H3/t20-,30+,31-/m0/s1
InChIKeyYTJYJAPYMIZPRV-IDFCWKQJSA-N
MW481.62 g/mol
LogP6.74
Rot. Bonds4

About (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375677) has the molecular formula C31H32FN3O and a molecular weight of 481.62 g/mol. Its IUPAC name is (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID153375677
Molecular FormulaC31H32FN3O
Molecular Weight481.62 g/mol
Exact Mass481.25
IUPAC Name(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESCC(C)c1ccc(-c2nc3c(n2Cc2ccccc2F)CC[C@]2(C)[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1
InChIInChI=1S/C31H32FN3O/c1-19(2)21-10-12-22(13-11-21)29-34-28-26(35(29)18-23-8-6-7-9-25(23)32)14-15-30(4)20(3)27(36)24(17-33)16-31(28,30)5/h6-13,16,19-20H,14-15,18H2,1-5H3/t20-,30+,31-/m0/s1
InChIKeyYTJYJAPYMIZPRV-IDFCWKQJSA-N
XLogP6.74
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile with MolForge

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Related Compounds

(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496296
3-[3-[(5aS,6S,9aR)-8-cyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
CID 122496300
3-[3-[(5aS,6S,9aR)-8-cyano-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]propyl acetate
CID 122496302
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-pyrimidin-5-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496303
(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496304
(5aS,6S,9aR)-6,9a-dimethyl-3-(2-methyltetrazol-5-yl)-7-oxo-2-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496306
(5aS,6S,9aR)-2,6,9a-trimethyl-3-(2-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496321
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496323
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2-phenyl-4,5,5a,6-tetrahydro-3H-benzo[e]benzimidazole-8-carbonitrile
CID 122496326
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496330
(5aS,6S,9aR)-6,9a-dimethyl-7-oxo-2,3-diphenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496331
(5aS,6S,9aR)-6,9a-dimethyl-2-(2-methylphenyl)-3-(2-methyltetrazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 122496354

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile (CID 153375677) is (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile is CC(C)c1ccc(-c2nc3c(n2Cc2ccccc2F)CC[C@]2(C)[C@@H](C)C(=O)C(C#N)=C[C@@]32C)cc1.
What is the InChIKey of (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is YTJYJAPYMIZPRV-IDFCWKQJSA-N. The full InChI is InChI=1S/C31H32FN3O/c1-19(2)21-10-12-22(13-11-21)29-34-28-26(35(29)18-23-8-6-7-9-25(23)32)14-15-30(4)20(3)27(36)24(17-33)16-31(28,30)5/h6-13,16,19-20H,14-15,18H2,1-5H3/t20-,30+,31-/m0/s1.
What are the key properties of (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 481.62 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aR)-3-[(2-fluorophenyl)methyl]-5a,6,9a-trimethyl-7-oxo-2-(4-propan-2-ylphenyl)-5,6-dihydro-4H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).