(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C33H29FN4O — CID 153379786

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C33H29FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24(20-35)30(27)39)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-36-16-14-21/h4-5,7-10,13-19,27-28H,3,6,11-12H2,1-2H3/t27-,28-,33-/m1/s1
InChIKeyZIFVNMBZPHSLOY-AZWXHJKFSA-N
MW516.62 g/mol
LogP7.01
Rot. Bonds5

About (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153379786) has the molecular formula C33H29FN4O and a molecular weight of 516.62 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153379786
Molecular FormulaC33H29FN4O
Molecular Weight516.62 g/mol
Exact Mass516.23
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESCCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C33H29FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24(20-35)30(27)39)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-36-16-14-21/h4-5,7-10,13-19,27-28H,3,6,11-12H2,1-2H3/t27-,28-,33-/m1/s1
InChIKeyZIFVNMBZPHSLOY-AZWXHJKFSA-N
XLogP7.01
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153379786) is (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is CCC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cccc(-c5ccncc5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is ZIFVNMBZPHSLOY-AZWXHJKFSA-N. The full InChI is InChI=1S/C33H29FN4O/c1-3-6-27-28-11-12-29-31(33(28,2)19-24(20-35)30(27)39)37-32(38(29)26-10-5-9-25(34)18-26)23-8-4-7-22(17-23)21-13-15-36-16-14-21/h4-5,7-10,13-19,27-28H,3,6,11-12H2,1-2H3/t27-,28-,33-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 516.62 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-9a-methyl-7-oxo-6-propyl-2-(3-pyridin-4-ylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153379786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).