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 3675470

IUPAC8-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(C23CC(C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)C3Cl)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
InChIKeyQZQNBOQVPHCQLF-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.28
Rot. Bonds2

About 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

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 3675470) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 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 Name8-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 CID3675470
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Name8-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(C23CC(C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)C3Cl)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
InChIKeyQZQNBOQVPHCQLF-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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 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) is 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 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 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(C23CC(C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)C3Cl)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 3675470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).