4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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

C33H26BrFN6O4 — CID 155445849

IUPAC4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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)cc5F)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C33H26BrFN6O4/c1-37-30(42)19-3-7-24(8-4-19)40-31-23(13-20-5-9-25(45-2)15-28(20)35)17-38-41(31)29-18-39(12-11-26(29)33(40)44)32(43)21-6-10-27(34)22(14-21)16-36/h3-10,14-15,17H,11-13,18H2,1-2H3,(H,37,42)
InChIKeyNVZKSTPJKNXAGC-UHFFFAOYSA-N
MW669.51 g/mol
LogP4.42
Rot. Bonds6

About 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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-[(2-fluoro-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 155445849) has the molecular formula C33H26BrFN6O4 and a molecular weight of 669.51 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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-[(2-fluoro-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 CID155445849
Molecular FormulaC33H26BrFN6O4
Molecular Weight669.51 g/mol
Exact Mass668.12
IUPAC Name4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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)cc5F)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1
InChIInChI=1S/C33H26BrFN6O4/c1-37-30(42)19-3-7-24(8-4-19)40-31-23(13-20-5-9-25(45-2)15-28(20)35)17-38-41(31)29-18-39(12-11-26(29)33(40)44)32(43)21-6-10-27(34)22(14-21)16-36/h3-10,14-15,17H,11-13,18H2,1-2H3,(H,37,42)
InChIKeyNVZKSTPJKNXAGC-UHFFFAOYSA-N
XLogP4.42
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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-[(2-fluoro-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-[(2-fluoro-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 155445849) is 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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-[(2-fluoro-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-[(2-fluoro-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)cc5F)c24)CN(C(=O)c2ccc(Br)c(C#N)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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 NVZKSTPJKNXAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrFN6O4/c1-37-30(42)19-3-7-24(8-4-19)40-31-23(13-20-5-9-25(45-2)15-28(20)35)17-38-41(31)29-18-39(12-11-26(29)33(40)44)32(43)21-6-10-27(34)22(14-21)16-36/h3-10,14-15,17H,11-13,18H2,1-2H3,(H,37,42).
What are the key properties of 4-[12-(4-bromo-3-cyanobenzoyl)-5-[(2-fluoro-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-[(2-fluoro-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 669.51 g/mol, XLogP of 4.42, 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-[(2-fluoro-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 155445849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).