(5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C62H63FN6O3 — CID 153375646

About (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375646) has the molecular formula C62H63FN6O3 and a molecular weight of 959.22 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
• PubChem CID: 153375646
• Molecular Formula: C62H63FN6O3
• Molecular Weight: 959.22 g/mol
• Exact Mass: 958.49
• IUPAC Name: (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
• SMILES: CC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](CCC(C)c4ccc(-c5nc6c(n5Cc5ccc(F)cc5)CC[C@@H]5[C@@H](C)C(=O)C(C#N)=C[C@@]65C)cc4)C(=O)C(C#N)=C[C@@]32C)cc1
• InChI: InChI=1S/C62H63FN6O3/c1-38(2)43-15-19-45(20-16-43)59-66-57-53(68(59)30-31-72-37-42-10-8-7-9-11-42)29-27-52-50(56(71)48(35-65)33-62(52,57)6)25-12-39(3)44-17-21-46(22-18-44)60-67-58-54(69(60)36-41-13-23-49(63)24-14-41)28-26-51-40(4)55(70)47(34-64)32-61(51,58)5/h7-11,13-24,32-33,38-40,50-52H,12,25-31,36-37H2,1-6H3/t39?,40-,50-,51-,52-,61-,62-/m1/s1
• InChIKey: OTBYZMAZQZTXRH-KMEKOKBMSA-N
• XLogP: 12.48
• TPSA: 126.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.22
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?

The IUPAC name of (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153375646) is (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

What is the SMILES notation for (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?

The canonical SMILES for (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is CC(C)c1ccc(-c2nc3c(n2CCOCc2ccccc2)CC[C@@H]2[C@@H](CCC(C)c4ccc(-c5nc6c(n5Cc5ccc(F)cc5)CC[C@@H]5[C@@H](C)C(=O)C(C#N)=C[C@@]65C)cc4)C(=O)C(C#N)=C[C@@]32C)cc1.

What is the InChIKey of (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?

The InChIKey is OTBYZMAZQZTXRH-KMEKOKBMSA-N. The full InChI is InChI=1S/C62H63FN6O3/c1-38(2)43-15-19-45(20-16-43)59-66-57-53(68(59)30-31-72-37-42-10-8-7-9-11-42)29-27-52-50(56(71)48(35-65)33-62(52,57)6)25-12-39(3)44-17-21-46(22-18-44)60-67-58-54(69(60)36-41-13-23-49(63)24-14-41)28-26-51-40(4)55(70)47(34-64)32-61(51,58)5/h7-11,13-24,32-33,38-40,50-52H,12,25-31,36-37H2,1-6H3/t39?,40-,50-,51-,52-,61-,62-/m1/s1.

What are the key properties of (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?

(5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 959.22 g/mol, XLogP of 12.48, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-2-[4-[4-[(5aR,6R,9aS)-8-cyano-9a-methyl-7-oxo-3-(2-phenylmethoxyethyl)-2-(4-propan-2-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-6-yl]butan-2-yl]phenyl]-3-[(4-fluorophenyl)methyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).