(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C26H23ClN2O2 — CID 1228119

IUPAC(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Cl)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17-12-14-20(15-13-17)26-16-18(2)28(24(30)19-8-4-3-5-9-19)21-10-6-7-11-22(21)29(26)25(31)23(26)27/h3-15,18,23H,16H2,1-2H3/t18-,23-,26-/m0/s1
InChIKeyQZQNBOQVPHCQLF-WMDMVVLCSA-N
MW430.94 g/mol
LogP5.28
Rot. Bonds2

About (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 1228119) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID1228119
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Cl)cc1
InChIInChI=1S/C26H23ClN2O2/c1-17-12-14-20(15-13-17)26-16-18(2)28(24(30)19-8-4-3-5-9-19)21-10-6-7-11-22(21)29(26)25(31)23(26)27/h3-15,18,23H,16H2,1-2H3/t18-,23-,26-/m0/s1
InChIKeyQZQNBOQVPHCQLF-WMDMVVLCSA-N
XLogP5.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one with MolForge

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Related Compounds

8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 3675470
8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11839320
8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 5086369
(5S,7S)-8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 9497785
(4aR,6R)-7-benzoyl-6-methyl-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[3,2-a][1,5]benzodiazepin-1-one
CID 99640086
4-chloro-5-(4-methylphenyl)-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204530
(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736387
(2,4-dimethyl-2,3-dihydroquinoxalin-1-yl)-phenylmethanone
CID 10515904
(4R,5S,7R)-8-benzoyl-7-(4-chlorophenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 6566413
(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736401
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid
CID 25146086

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 1228119) is (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is Cc1ccc([C@]23C[C@H](C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)[C@@H]3Cl)cc1.
What is the InChIKey of (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is QZQNBOQVPHCQLF-WMDMVVLCSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-17-12-14-20(15-13-17)26-16-18(2)28(24(30)19-8-4-3-5-9-19)21-10-6-7-11-22(21)29(26)25(31)23(26)27/h3-15,18,23H,16H2,1-2H3/t18-,23-,26-/m0/s1.
What are the key properties of (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 430.94 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7S)-8-benzoyl-4-chloro-7-methyl-5-(4-methylphenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 1228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).