(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

C30H26FN5O — CID 153379872

IUPAC(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-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(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C30H26FN5O/c1-18-25-10-11-26-28(30(25,2)14-21(15-32)27(18)37)34-29(36(26)24-9-5-8-23(31)13-24)20-7-4-6-19(12-20)22-16-33-35(3)17-22/h4-9,12-14,16-18,25H,10-11H2,1-3H3/t18-,25-,30-/m1/s1
InChIKeyAMLMUFHQCNOBBV-AYXYHNSESA-N
MW491.57 g/mol
LogP5.57
Rot. Bonds3

About (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile

(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 153379872) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID153379872
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-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(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12
InChIInChI=1S/C30H26FN5O/c1-18-25-10-11-26-28(30(25,2)14-21(15-32)27(18)37)34-29(36(26)24-9-5-8-23(31)13-24)20-7-4-6-19(12-20)22-16-33-35(3)17-22/h4-9,12-14,16-18,25H,10-11H2,1-3H3/t18-,25-,30-/m1/s1
InChIKeyAMLMUFHQCNOBBV-AYXYHNSESA-N
XLogP5.57
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-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)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 153379872) is (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-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(-c5cnn(C)c5)c4)n(-c4cccc(F)c4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is AMLMUFHQCNOBBV-AYXYHNSESA-N. The full InChI is InChI=1S/C30H26FN5O/c1-18-25-10-11-26-28(30(25,2)14-21(15-32)27(18)37)34-29(36(26)24-9-5-8-23(31)13-24)20-7-4-6-19(12-20)22-16-33-35(3)17-22/h4-9,12-14,16-18,25H,10-11H2,1-3H3/t18-,25-,30-/m1/s1.
What are the key properties of (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 491.57 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-3-(3-fluorophenyl)-6,9a-dimethyl-2-[3-(1-methylpyrazol-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153379872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).