9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C28H21Cl2N3O2 — CID 11038422

IUPAC9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2c3c(c1)c(-c1cccc(Cl)c1)cc(=O)n3CC2
InChIInChI=1S/C28H21Cl2N3O2/c1-32-16-31-15-25(32)28(35,19-5-7-21(29)8-6-19)20-11-18-9-10-33-26(34)14-23(24(13-20)27(18)33)17-3-2-4-22(30)12-17/h2-8,11-16,35H,9-10H2,1H3
InChIKeyJJQTVXNPRRSENU-UHFFFAOYSA-N
MW502.40 g/mol
LogP5.55
Rot. Bonds4

About 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 11038422) has the molecular formula C28H21Cl2N3O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID11038422
Molecular FormulaC28H21Cl2N3O2
Molecular Weight502.40 g/mol
Exact Mass501.10
IUPAC Name9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESCn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2c3c(c1)c(-c1cccc(Cl)c1)cc(=O)n3CC2
InChIInChI=1S/C28H21Cl2N3O2/c1-32-16-31-15-25(32)28(35,19-5-7-21(29)8-6-19)20-11-18-9-10-33-26(34)14-23(24(13-20)27(18)33)17-3-2-4-22(30)12-17/h2-8,11-16,35H,9-10H2,1H3
InChIKeyJJQTVXNPRRSENU-UHFFFAOYSA-N
XLogP5.55
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-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 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 11038422) is 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1cc2c3c(c1)c(-c1cccc(Cl)c1)cc(=O)n3CC2.
What is the InChIKey of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is JJQTVXNPRRSENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O2/c1-32-16-31-15-25(32)28(35,19-5-7-21(29)8-6-19)20-11-18-9-10-33-26(34)14-23(24(13-20)27(18)33)17-3-2-4-22(30)12-17/h2-8,11-16,35H,9-10H2,1H3.
What are the key properties of 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 502.40 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 11038422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).