(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene

C21H24BrNO2 — CID 162468501

IUPAC(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene
SMILES[C-]#[N+]C1(C)CC=C[C@@H](c2c(OC)ccc(OC)c2Br)[C@@H]2CCCC=C21
InChIInChI=1S/C21H24BrNO2/c1-21(23-2)13-7-9-15(14-8-5-6-10-16(14)21)19-17(24-3)11-12-18(25-4)20(19)22/h7,9-12,14-15H,5-6,8,13H2,1,3-4H3/t14-,15+,21?/m0/s1
InChIKeyHHFPOTJKRJLEMF-ZOMUKPOZSA-N
MW402.33 g/mol
LogP5.91
Rot. Bonds3

About (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene

(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene (PubChem CID 162468501) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene.

Molecular Properties

Compound Name(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene
PubChem CID162468501
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene
SMILES[C-]#[N+]C1(C)CC=C[C@@H](c2c(OC)ccc(OC)c2Br)[C@@H]2CCCC=C21
InChIInChI=1S/C21H24BrNO2/c1-21(23-2)13-7-9-15(14-8-5-6-10-16(14)21)19-17(24-3)11-12-18(25-4)20(19)22/h7,9-12,14-15H,5-6,8,13H2,1,3-4H3/t14-,15+,21?/m0/s1
InChIKeyHHFPOTJKRJLEMF-ZOMUKPOZSA-N
XLogP5.91
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene?
The IUPAC name of (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene (CID 162468501) is (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene.
What is the SMILES notation for (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene?
The canonical SMILES for (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene is [C-]#[N+]C1(C)CC=C[C@@H](c2c(OC)ccc(OC)c2Br)[C@@H]2CCCC=C21.
What is the InChIKey of (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene?
The InChIKey is HHFPOTJKRJLEMF-ZOMUKPOZSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-21(23-2)13-7-9-15(14-8-5-6-10-16(14)21)19-17(24-3)11-12-18(25-4)20(19)22/h7,9-12,14-15H,5-6,8,13H2,1,3-4H3/t14-,15+,21?/m0/s1.
What are the key properties of (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene?
(4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene has a molecular weight of 402.33 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-5-(2-bromo-3,6-dimethoxyphenyl)-9-isocyano-9-methyl-2,3,4,4a,5,8-hexahydrobenzo[7]annulene is sourced from PubChem (CID 162468501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).