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

C23H18BrFN4O2 — CID 155655999

IUPAC12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(F)c1)C3
InChIInChI=1S/C23H18BrFN4O2/c1-14-12-26-29-20-13-27(22(30)15-7-8-18(24)19(25)11-15)10-9-17(20)23(31)28(21(14)29)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3
InChIKeyVJVLULIDYKZMCX-UHFFFAOYSA-N
MW481.33 g/mol
LogP3.89
Rot. Bonds2

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

12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155655999) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155655999
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(F)c1)C3
InChIInChI=1S/C23H18BrFN4O2/c1-14-12-26-29-20-13-27(22(30)15-7-8-18(24)19(25)11-15)10-9-17(20)23(31)28(21(14)29)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3
InChIKeyVJVLULIDYKZMCX-UHFFFAOYSA-N
XLogP3.89
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 1350803
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CID 45268386
3-(1-(2,5-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
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3-(1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-methylbenzamide
CID 45270909
N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)-4-fluorobenzamide
CID 45272652
7-(5-Bromo-2-fluorophenyl)-5-methyl-N3,N6-diphenyl-4H,7H-pyrazolo[1,5-A]pyrimidine-3,6-dicarboxamide
CID 135410418
6-(4-bromophenyl)-5-(4-methylphenyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
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5-[[1-[(4-Bromophenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 157346054
2-bromo-N-{4-[(4-methylpiperazin-1-yl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 1284337
2-fluoro-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 652755
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CID 1067674
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CID 1332866

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155655999) is 12-(4-bromo-3-fluorobenzoyl)-5-methyl-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 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1cnn2c3c(c(=O)n(-c4ccccc4)c12)CCN(C(=O)c1ccc(Br)c(F)c1)C3.
What is the InChIKey of 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is VJVLULIDYKZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-14-12-26-29-20-13-27(22(30)15-7-8-18(24)19(25)11-15)10-9-17(20)23(31)28(21(14)29)16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 12-(4-bromo-3-fluorobenzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
12-(4-bromo-3-fluorobenzoyl)-5-methyl-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 481.33 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromo-3-fluorobenzoyl)-5-methyl-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 155655999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).