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

C31H24F2N4O — CID 153375637

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-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(-c4cccc(-c5cncc(F)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C31H24F2N4O/c1-18-26-9-10-27-29(31(26,2)14-22(15-34)28(18)38)36-30(37(27)25-8-4-7-23(32)13-25)20-6-3-5-19(11-20)21-12-24(33)17-35-16-21/h3-8,11-14,16-18,26H,9-10H2,1-2H3/t18-,26-,31-/m1/s1
InChIKeyIPQKYJNAJZXTDC-ZALSCMSASA-N
MW506.56 g/mol
LogP6.37
Rot. Bonds3

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

(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375637) has the molecular formula C31H24F2N4O and a molecular weight of 506.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153375637
Molecular FormulaC31H24F2N4O
Molecular Weight506.56 g/mol
Exact Mass506.19
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-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(-c4cccc(-c5cncc(F)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C31H24F2N4O/c1-18-26-9-10-27-29(31(26,2)14-22(15-34)28(18)38)36-30(37(27)25-8-4-7-23(32)13-25)20-6-3-5-19(11-20)21-12-24(33)17-35-16-21/h3-8,11-14,16-18,26H,9-10H2,1-2H3/t18-,26-,31-/m1/s1
InChIKeyIPQKYJNAJZXTDC-ZALSCMSASA-N
XLogP6.37
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-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)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153375637) is (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-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(-c4cccc(-c5cncc(F)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is IPQKYJNAJZXTDC-ZALSCMSASA-N. The full InChI is InChI=1S/C31H24F2N4O/c1-18-26-9-10-27-29(31(26,2)14-22(15-34)28(18)38)36-30(37(27)25-8-4-7-23(32)13-25)20-6-3-5-19(11-20)21-12-24(33)17-35-16-21/h3-8,11-14,16-18,26H,9-10H2,1-2H3/t18-,26-,31-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 506.56 g/mol, XLogP of 6.37, 3 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)-2-[3-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).