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

C20H18BrN3O — CID 122496304

IUPAC(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C20H18BrN3O/c1-12-15-8-9-16-18(20(15,2)10-13(11-22)17(12)25)23-19(21)24(16)14-6-4-3-5-7-14/h3-7,10,12,15H,8-9H2,1-2H3/t12-,15-,20-/m0/s1
InChIKeyFPXFAJZFXKWRSE-LCMPSIMXSA-N
MW396.29 g/mol
LogP4.12
Rot. Bonds1

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

(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (PubChem CID 122496304) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
PubChem CID122496304
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C20H18BrN3O/c1-12-15-8-9-16-18(20(15,2)10-13(11-22)17(12)25)23-19(21)24(16)14-6-4-3-5-7-14/h3-7,10,12,15H,8-9H2,1-2H3/t12-,15-,20-/m0/s1
InChIKeyFPXFAJZFXKWRSE-LCMPSIMXSA-N
XLogP4.12
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile (CID 122496304) is (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
The InChIKey is FPXFAJZFXKWRSE-LCMPSIMXSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-12-15-8-9-16-18(20(15,2)10-13(11-22)17(12)25)23-19(21)24(16)14-6-4-3-5-7-14/h3-7,10,12,15H,8-9H2,1-2H3/t12-,15-,20-/m0/s1.
What are the key properties of (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile?
(5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile has a molecular weight of 396.29 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-2-bromo-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 122496304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).