(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

C22H19Cl2N7O — CID 137076296

IUPAC(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C22H19Cl2N7O/c1-22(2,3)12-6-4-11(5-7-12)19-16-17(14-9-8-13(23)10-15(14)24)26-27-20(32)18(16)25-21-28-29-30-31(19)21/h4-10,19H,1-3H3,(H,27,32)(H,25,28,30)/t19-/m1/s1
InChIKeyFMCUXJOYGQCGFR-LJQANCHMSA-N
MW468.35 g/mol
LogP4.72
Rot. Bonds2

About (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one

(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (PubChem CID 137076296) has the molecular formula C22H19Cl2N7O and a molecular weight of 468.35 g/mol. Its IUPAC name is (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
PubChem CID137076296
Molecular FormulaC22H19Cl2N7O
Molecular Weight468.35 g/mol
Exact Mass467.10
IUPAC Name(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
SMILESCC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)n[nH]c(=O)c3Nc3nnnn32)cc1
InChIInChI=1S/C22H19Cl2N7O/c1-22(2,3)12-6-4-11(5-7-12)19-16-17(14-9-8-13(23)10-15(14)24)26-27-20(32)18(16)25-21-28-29-30-31(19)21/h4-10,19H,1-3H3,(H,27,32)(H,25,28,30)/t19-/m1/s1
InChIKeyFMCUXJOYGQCGFR-LJQANCHMSA-N
XLogP4.72
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one with MolForge

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

Launch Full Analysis

Related Compounds

(8S)-10-(2,4-dichlorophenyl)-8-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076287
(8R)-8-(4-tert-butylphenyl)-10-(4-chlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822637
(8S)-10-(2,4-dichlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076311
(8R)-8-(4-tert-butylphenyl)-10-(4-fluorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136822629
(8S)-8-(4-tert-butylphenyl)-10-(3,4-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831320
(8R)-8-(4-tert-butylphenyl)-10-(furan-2-yl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831359
(8S)-10-(2,4-dichlorophenyl)-8-(2,5-dimethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137076300
(8R)-10-(4-chlorophenyl)-8-(4-hydroxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 137157671
(8S)-10-(4-chlorophenyl)-8-(4-methoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135957215
(8R)-10-(4-chlorophenyl)-8-phenyl-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 136831122
8,10-bis(4-methylphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715334
10-(4-chlorophenyl)-8-(4-ethoxyphenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135715416

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The IUPAC name of (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one (CID 137076296) is (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one.
What is the SMILES notation for (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The canonical SMILES for (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is CC(C)(C)c1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)n[nH]c(=O)c3Nc3nnnn32)cc1.
What is the InChIKey of (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
The InChIKey is FMCUXJOYGQCGFR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19Cl2N7O/c1-22(2,3)12-6-4-11(5-7-12)19-16-17(14-9-8-13(23)10-15(14)24)26-27-20(32)18(16)25-21-28-29-30-31(19)21/h4-10,19H,1-3H3,(H,27,32)(H,25,28,30)/t19-/m1/s1.
What are the key properties of (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one?
(8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one has a molecular weight of 468.35 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(4-tert-butylphenyl)-10-(2,4-dichlorophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one is sourced from PubChem (CID 137076296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).