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

C30H22BrClN2O2 — CID 101026271

IUPAC8-benzoyl-7-(3-bromophenyl)-4-chloro-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)C(Cl)C2(c2ccccc2)CC1c1cccc(Br)c1
InChIInChI=1S/C30H22BrClN2O2/c31-23-15-9-12-21(18-23)26-19-30(22-13-5-2-6-14-22)27(32)29(36)34(30)25-17-8-7-16-24(25)33(26)28(35)20-10-3-1-4-11-20/h1-18,26-27H,19H2
InChIKeyKXAXFMMJQRYTLB-UHFFFAOYSA-N
MW557.88 g/mol
LogP7.09
Rot. Bonds3

About 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

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 (PubChem CID 101026271) has the molecular formula C30H22BrClN2O2 and a molecular weight of 557.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-benzoyl-7-(3-bromophenyl)-4-chloro-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID101026271
Molecular FormulaC30H22BrClN2O2
Molecular Weight557.88 g/mol
Exact Mass556.06
IUPAC Name8-benzoyl-7-(3-bromophenyl)-4-chloro-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C(c1ccccc1)N1c2ccccc2N2C(=O)C(Cl)C2(c2ccccc2)CC1c1cccc(Br)c1
InChIInChI=1S/C30H22BrClN2O2/c31-23-15-9-12-21(18-23)26-19-30(22-13-5-2-6-14-22)27(32)29(36)34(30)25-17-8-7-16-24(25)33(26)28(35)20-10-3-1-4-11-20/h1-18,26-27H,19H2
InChIKeyKXAXFMMJQRYTLB-UHFFFAOYSA-N
XLogP7.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.88
LogP ≤ 57.09
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-7-(3-bromophenyl)-4-chloro-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccccc1)N1c2ccccc2N2C(=O)C(Cl)C2(c2ccccc2)CC1c1cccc(Br)c1.
What is the InChIKey of 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?
The InChIKey is KXAXFMMJQRYTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrClN2O2/c31-23-15-9-12-21(18-23)26-19-30(22-13-5-2-6-14-22)27(32)29(36)34(30)25-17-8-7-16-24(25)33(26)28(35)20-10-3-1-4-11-20/h1-18,26-27H,19H2.
What are the key properties of 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?
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 has a molecular weight of 557.88 g/mol, XLogP of 7.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101026271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).