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

C25H20Cl2N2O2 — CID 5086369

IUPAC8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCC1CC2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3
InChIKeyRJHGPGSQHSEPPK-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.54
Rot. Bonds2

About 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

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 (PubChem CID 5086369) has the molecular formula C25H20Cl2N2O2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID5086369
Molecular FormulaC25H20Cl2N2O2
Molecular Weight451.35 g/mol
Exact Mass450.09
IUPAC Name8-benzoyl-4,4-dichloro-7-methyl-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESCC1CC2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1
InChIInChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3
InChIKeyRJHGPGSQHSEPPK-UHFFFAOYSA-N
XLogP5.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
4-methyl-2a-phenyl-5-benzoyl-2,2-dichloro-2a,3,4,5-tetrahydro-azeto[1,2-a][1,5] benzodiazepin-1(2H)-one
CID 9497783
5-benzoyl-2-chloro-4-(3-chlorophenyl)-2a-phenyl-2a,3,4,5-tetrahydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one
CID 86340069
8-Benzoyl-7-(3-bromophenyl)-4-chloro-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101026271
(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
(4R,5S,7R)-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 6547969
(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
(5R,7R)-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 9497787
(5R,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 9497789
3-[(4R,5R)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-chlorophenyl)propan-1-one
CID 11801547
3-Chloro-4-[2-(dimethylamino)phenyl]-1,3-diphenylazetidin-2-one
CID 12340708
1-Benzoyl-3-methyl-5-(1-phenylethyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243607

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC2(c3ccccc3)N(C(=O)C2(Cl)Cl)c2ccccc2N1C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RJHGPGSQHSEPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2/c1-17-16-24(19-12-6-3-7-13-19)25(26,27)23(31)29(24)21-15-9-8-14-20(21)28(17)22(30)18-10-4-2-5-11-18/h2-15,17H,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 451.35 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5086369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).