(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C21H22N2O3 — CID 118291840

IUPAC(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCOc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1
InChIInChI=1S/C21H22N2O3/c1-13-18-8-3-14-10-22-12-23-20(14)21(18,9-15(11-24)19(13)25)16-4-6-17(26-2)7-5-16/h4-7,10-13,18,24H,3,8-9H2,1-2H3/b15-11-/t13-,18-,21+/m0/s1
InChIKeyZHPSWQDMHUHIGZ-LRWBXXSPSA-N
MW350.42 g/mol
LogP3.38
Rot. Bonds2

About (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 118291840) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
PubChem CID118291840
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCOc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1
InChIInChI=1S/C21H22N2O3/c1-13-18-8-3-14-10-22-12-23-20(14)21(18,9-15(11-24)19(13)25)16-4-6-17(26-2)7-5-16/h4-7,10-13,18,24H,3,8-9H2,1-2H3/b15-11-/t13-,18-,21+/m0/s1
InChIKeyZHPSWQDMHUHIGZ-LRWBXXSPSA-N
XLogP3.38
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one 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 (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 118291840) is (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is COc1ccc([C@]23C/C(=C/O)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)cc1.
What is the InChIKey of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is ZHPSWQDMHUHIGZ-LRWBXXSPSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13-18-8-3-14-10-22-12-23-20(14)21(18,9-15(11-24)19(13)25)16-4-6-17(26-2)7-5-16/h4-7,10-13,18,24H,3,8-9H2,1-2H3/b15-11-/t13-,18-,21+/m0/s1.
What are the key properties of (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 350.42 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-7-methyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 118291840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).