4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide

C32H24BrFN6O3 — CID 155445944

IUPAC4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C32H24BrFN6O3/c1-36-29(41)20-4-9-25(10-5-20)39-30-23(14-19-2-7-24(34)8-3-19)17-37-40(30)28-18-38(13-12-26(28)32(39)43)31(42)21-6-11-27(33)22(15-21)16-35/h2-11,15,17H,12-14,18H2,1H3,(H,36,41)
InChIKeyVYOVQNZMQIOMBA-UHFFFAOYSA-N
MW639.49 g/mol
LogP4.41
Rot. Bonds5

About 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide

4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide (PubChem CID 155445944) has the molecular formula C32H24BrFN6O3 and a molecular weight of 639.49 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide.

Molecular Properties

Compound Name4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide
PubChem CID155445944
Molecular FormulaC32H24BrFN6O3
Molecular Weight639.49 g/mol
Exact Mass638.11
IUPAC Name4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C32H24BrFN6O3/c1-36-29(41)20-4-9-25(10-5-20)39-30-23(14-19-2-7-24(34)8-3-19)17-37-40(30)28-18-38(13-12-26(28)32(39)43)31(42)21-6-11-27(33)22(15-21)16-35/h2-11,15,17H,12-14,18H2,1H3,(H,36,41)
InChIKeyVYOVQNZMQIOMBA-UHFFFAOYSA-N
XLogP4.41
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide?
The IUPAC name of 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide (CID 155445944) is 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide.
What is the SMILES notation for 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide?
The canonical SMILES for 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(Cc5ccc(F)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide?
The InChIKey is VYOVQNZMQIOMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrFN6O3/c1-36-29(41)20-4-9-25(10-5-20)39-30-23(14-19-2-7-24(34)8-3-19)17-37-40(30)28-18-38(13-12-26(28)32(39)43)31(42)21-6-11-27(33)22(15-21)16-35/h2-11,15,17H,12-14,18H2,1H3,(H,36,41).
What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide?
4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide has a molecular weight of 639.49 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-cyanobenzoyl)-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-methylbenzamide is sourced from PubChem (CID 155445944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).