(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

C20H21BrN2O2 — CID 134486081

IUPAC(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C20H21BrN2O2/c1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14/h3-7,11-12,15,24H,8-10H2,1-2H3/b13-11-/t12-,15-,20-/m0/s1
InChIKeyIKDHZINUHBJDGI-INRXCSSQSA-N
MW401.30 g/mol
LogP4.51
Rot. Bonds1

About (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one

(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (PubChem CID 134486081) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
PubChem CID134486081
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12
InChIInChI=1S/C20H21BrN2O2/c1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14/h3-7,11-12,15,24H,8-10H2,1-2H3/b13-11-/t12-,15-,20-/m0/s1
InChIKeyIKDHZINUHBJDGI-INRXCSSQSA-N
XLogP4.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one (CID 134486081) is (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(C)c3nc(Br)n(-c4ccccc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
The InChIKey is IKDHZINUHBJDGI-INRXCSSQSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-12-15-8-9-16-18(20(15,2)10-13(11-24)17(12)25)22-19(21)23(16)14-6-4-3-5-7-14/h3-7,11-12,15,24H,8-10H2,1-2H3/b13-11-/t12-,15-,20-/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one?
(5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one has a molecular weight of 401.30 g/mol, XLogP of 4.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-2-bromo-8-(hydroxymethylidene)-6,9a-dimethyl-3-phenyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one is sourced from PubChem (CID 134486081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).