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

C23H18BrFN4O2 — CID 155656006

IUPAC12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CN(C(=O)c1ccc(Br)c(F)c1)CC3
InChIInChI=1S/C23H18BrFN4O2/c1-14-11-21-28(16-5-3-2-4-6-16)23(31)17-9-10-27(13-20(17)29(21)26-14)22(30)15-7-8-18(24)19(25)12-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyWEKOCGBWBUJCLC-UHFFFAOYSA-N
MW481.33 g/mol
LogP3.89
Rot. Bonds2

About 12-(4-bromo-3-fluorobenzoyl)-4-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)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 155656006) has the molecular formula C23H18BrFN4O2 and a molecular weight of 481.33 g/mol. Its IUPAC name is 12-(4-bromo-3-fluorobenzoyl)-4-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)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID155656006
Molecular FormulaC23H18BrFN4O2
Molecular Weight481.33 g/mol
Exact Mass480.06
IUPAC Name12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CN(C(=O)c1ccc(Br)c(F)c1)CC3
InChIInChI=1S/C23H18BrFN4O2/c1-14-11-21-28(16-5-3-2-4-6-16)23(31)17-9-10-27(13-20(17)29(21)26-14)22(30)15-7-8-18(24)19(25)12-15/h2-8,11-12H,9-10,13H2,1H3
InChIKeyWEKOCGBWBUJCLC-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)-4-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

7-[(3-Bromophenyl)methyl]-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-one
CID 16027128
7-[(4-Bromo-2-fluorophenyl)methyl]-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-6-one
CID 16027126
4-[2-(Dimethylamino)ethyl]-2-phenylpyrazolo[1,5-a]quinazolin-5-one
CID 73333627
N-(4-bromo-2-fluorophenyl)-2-[3,4-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-7-yl]acetamide
CID 16026343
4-bromo-N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}benzamide
CID 1047317
US12409171, Name RG-0013061
CID 155424566
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
5-Benzyl-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 155655960
12-(4-Bromo-3-fluoro-benzoyl)-5-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 155655999
4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-isobutyl-11-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 163383891
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383894
4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-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 163383899

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromo-3-fluorobenzoyl)-4-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)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 155656006) is 12-(4-bromo-3-fluorobenzoyl)-4-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)-4-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)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1cc2n(-c3ccccc3)c(=O)c3c(n2n1)CN(C(=O)c1ccc(Br)c(F)c1)CC3.
What is the InChIKey of 12-(4-bromo-3-fluorobenzoyl)-4-methyl-7-phenyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is WEKOCGBWBUJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN4O2/c1-14-11-21-28(16-5-3-2-4-6-16)23(31)17-9-10-27(13-20(17)29(21)26-14)22(30)15-7-8-18(24)19(25)12-15/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 12-(4-bromo-3-fluorobenzoyl)-4-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)-4-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)-4-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 155656006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).