4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide

C33H27BrN6O4 — CID 155445843

IUPAC4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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(OC)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C33H27BrN6O4/c1-36-30(41)21-5-8-25(9-6-21)39-31-24(15-20-3-10-26(44-2)11-4-20)18-37-40(31)29-19-38(14-13-27(29)33(39)43)32(42)22-7-12-28(34)23(16-22)17-35/h3-12,16,18H,13-15,19H2,1-2H3,(H,36,41)
InChIKeyKWWUGQDWEFHEQS-UHFFFAOYSA-N
MW651.52 g/mol
LogP4.28
Rot. Bonds6

About 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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-methoxyphenyl)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 155445843) has the molecular formula C33H27BrN6O4 and a molecular weight of 651.52 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID155445843
Molecular FormulaC33H27BrN6O4
Molecular Weight651.52 g/mol
Exact Mass650.13
IUPAC Name4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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(OC)cc5)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C33H27BrN6O4/c1-36-30(41)21-5-8-25(9-6-21)39-31-24(15-20-3-10-26(44-2)11-4-20)18-37-40(31)29-19-38(14-13-27(29)33(39)43)32(42)22-7-12-28(34)23(16-22)17-35/h3-12,16,18H,13-15,19H2,1-2H3,(H,36,41)
InChIKeyKWWUGQDWEFHEQS-UHFFFAOYSA-N
XLogP4.28
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 155445843) is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)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 KWWUGQDWEFHEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrN6O4/c1-36-30(41)21-5-8-25(9-6-21)39-31-24(15-20-3-10-26(44-2)11-4-20)18-37-40(31)29-19-38(14-13-27(29)33(39)43)32(42)22-7-12-28(34)23(16-22)17-35/h3-12,16,18H,13-15,19H2,1-2H3,(H,36,41).
What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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-methoxyphenyl)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 651.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(4-methoxyphenyl)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 155445843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).