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

C32H23BrClFN6O3 — CID 155446026

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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(C#N)cc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H23BrClFN6O3/c1-37-29(42)19-4-7-23(8-5-19)40-30-22(13-20-3-2-18(15-36)12-27(20)35)16-38-41(30)28-17-39(11-10-24(28)32(40)44)31(43)21-6-9-25(33)26(34)14-21/h2-9,12,14,16H,10-11,13,17H2,1H3,(H,37,42)
InChIKeyMITCDPHBCCZLID-UHFFFAOYSA-N
MW673.93 g/mol
LogP5.06
Rot. Bonds5

About 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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 155446026) has the molecular formula C32H23BrClFN6O3 and a molecular weight of 673.93 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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 CID155446026
Molecular FormulaC32H23BrClFN6O3
Molecular Weight673.93 g/mol
Exact Mass672.07
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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(C#N)cc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1
InChIInChI=1S/C32H23BrClFN6O3/c1-37-29(42)19-4-7-23(8-5-19)40-30-22(13-20-3-2-18(15-36)12-27(20)35)16-38-41(30)28-17-39(11-10-24(28)32(40)44)31(43)21-6-9-25(33)26(34)14-21/h2-9,12,14,16H,10-11,13,17H2,1H3,(H,37,42)
InChIKeyMITCDPHBCCZLID-UHFFFAOYSA-N
XLogP5.06
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.93
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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 155446026) is 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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(C#N)cc5F)c24)CN(C(=O)c2ccc(Br)c(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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 MITCDPHBCCZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrClFN6O3/c1-37-29(42)19-4-7-23(8-5-19)40-30-22(13-20-3-2-18(15-36)12-27(20)35)16-38-41(30)28-17-39(11-10-24(28)32(40)44)31(43)21-6-9-25(33)26(34)14-21/h2-9,12,14,16H,10-11,13,17H2,1H3,(H,37,42).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-5-[(4-cyano-2-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-chlorobenzoyl)-5-[(4-cyano-2-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 673.93 g/mol, XLogP of 5.06, 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-chlorobenzoyl)-5-[(4-cyano-2-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 155446026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).