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

C27H24FN3O — CID 153375625

IUPAC(5aR,6R,9aS)-2-benzyl-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(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C27H24FN3O/c1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14-15,17,22H,11-13H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyOVDHIMGJIXBIAC-UKPISFLSSA-N
MW425.51 g/mol
LogP5.09
Rot. Bonds3

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

(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153375625) has the molecular formula C27H24FN3O and a molecular weight of 425.51 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-benzyl-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-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153375625
Molecular FormulaC27H24FN3O
Molecular Weight425.51 g/mol
Exact Mass425.19
IUPAC Name(5aR,6R,9aS)-2-benzyl-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(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C27H24FN3O/c1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14-15,17,22H,11-13H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyOVDHIMGJIXBIAC-UKPISFLSSA-N
XLogP5.09
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-2-benzyl-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-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153375625) is (5aR,6R,9aS)-2-benzyl-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-benzyl-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-benzyl-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(Cc4ccccc4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is OVDHIMGJIXBIAC-UKPISFLSSA-N. The full InChI is InChI=1S/C27H24FN3O/c1-17-22-11-12-23-26(27(22,2)15-19(16-29)25(17)32)30-24(13-18-7-4-3-5-8-18)31(23)21-10-6-9-20(28)14-21/h3-10,14-15,17,22H,11-13H2,1-2H3/t17-,22-,27-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 425.51 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-benzyl-3-(3-fluorophenyl)-6,9a-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153375625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).