5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C29H22BrFN4O2 — CID 155655960

IUPAC5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(F)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C29H22BrFN4O2/c30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h1-12,16-17H,13-15,18H2
InChIKeyVBQKKHOQRAOGKE-UHFFFAOYSA-N
MW557.42 g/mol
LogP5.18
Rot. Bonds4

About 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155655960) has the molecular formula C29H22BrFN4O2 and a molecular weight of 557.42 g/mol. Its IUPAC name is 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155655960
Molecular FormulaC29H22BrFN4O2
Molecular Weight557.42 g/mol
Exact Mass556.09
IUPAC Name5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESO=C(c1ccc(Br)c(F)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1
InChIInChI=1S/C29H22BrFN4O2/c30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h1-12,16-17H,13-15,18H2
InChIKeyVBQKKHOQRAOGKE-UHFFFAOYSA-N
XLogP5.18
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-(5-Bromo-2-fluorophenyl)-5-methyl-N3,N6-diphenyl-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410418
2-bromo-N-{4-[(4-methylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 1284337
N-(4-Bromophenyl)-5-[(2-fluorobenzoyl)amino]-1-phenyl-1H-pyrazole-4-carboxamide
CID 1067674
N-(2-(5-(4-bromobenzyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)-4-fluorobenzamide
CID 42391066
4-bromo-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 1047317
N-[4-(4-benzylpiperazine-1-carbonyl)-2-phenyl-pyrazol-3-yl]-3-fluoro-benzamide
CID 2892408
6-(4-Bromophenyl)-5-(4-fluorophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 2047210
12-(4-Bromo-3-fluoro-benzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 155433881
4-[12-(4-bromo-3-cyano-benzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445721
4-[12-(4-bromo-3-cyano-benzoyl)-5-[(2-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445790
4-[12-(4-bromo-3-chloro-benzoyl)-5-[(4-fluorophenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445818
4-[12-(4-bromo-3-chloro-benzoyl)-5-[(2-fluorophenyl)methylamino]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methyl-benzamide
CID 155445877

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155655960) is 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is O=C(c1ccc(Br)c(F)c1)N1CCc2c(n3ncc(Cc4ccccc4)c3n(-c3ccccc3)c2=O)C1.
What is the InChIKey of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is VBQKKHOQRAOGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrFN4O2/c30-24-12-11-20(16-25(24)31)28(36)33-14-13-23-26(18-33)35-27(34(29(23)37)22-9-5-2-6-10-22)21(17-32-35)15-19-7-3-1-4-8-19/h1-12,16-17H,13-15,18H2.
What are the key properties of 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 557.42 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-(4-bromo-3-fluorobenzoyl)-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 155655960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).