(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C28H25FN4O — CID 153375680

IUPAC(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C28H25FN4O/c1-16-22-9-11-24-26(28(22,2)13-19(14-30)25(16)34)32-27(33(24)21-5-3-4-20(29)12-21)18-8-10-23(31-15-18)17-6-7-17/h3-5,8,10,12-13,15-17,22H,6-7,9,11H2,1-2H3/t16-,22-,28-/m1/s1
InChIKeyGJEDETDEHDLYFA-ZCRVEVSISA-N
MW452.53 g/mol
LogP5.44
Rot. Bonds3

About (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375680) has the molecular formula C28H25FN4O and a molecular weight of 452.53 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153375680
Molecular FormulaC28H25FN4O
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C28H25FN4O/c1-16-22-9-11-24-26(28(22,2)13-19(14-30)25(16)34)32-27(33(24)21-5-3-4-20(29)12-21)18-8-10-23(31-15-18)17-6-7-17/h3-5,8,10,12-13,15-17,22H,6-7,9,11H2,1-2H3/t16-,22-,28-/m1/s1
InChIKeyGJEDETDEHDLYFA-ZCRVEVSISA-N
XLogP5.44
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-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)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153375680) is (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccc(C5CC5)nc4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is GJEDETDEHDLYFA-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H25FN4O/c1-16-22-9-11-24-26(28(22,2)13-19(14-30)25(16)34)32-27(33(24)21-5-3-4-20(29)12-21)18-8-10-23(31-15-18)17-6-7-17/h3-5,8,10,12-13,15-17,22H,6-7,9,11H2,1-2H3/t16-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 452.53 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-(6-cyclopropyl-3-pyridinyl)-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).