4-[12-(4-bromo-3-chlorobenzoyl)-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

C32H26BrClFN5O4 — CID 155446027

IUPAC4-[12-(4-bromo-3-chlorobenzoyl)-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(Cl)c2)CC3)cc1
InChIInChI=1S/C32H26BrClFN5O4/c1-36-29(41)18-3-7-22(8-4-18)39-30-21(13-19-5-9-23(44-2)15-27(19)35)16-37-40(30)28-17-38(12-11-24(28)32(39)43)31(42)20-6-10-25(33)26(34)14-20/h3-10,14-16H,11-13,17H2,1-2H3,(H,36,41)
InChIKeyNWADPTDOVYALNC-UHFFFAOYSA-N
MW678.95 g/mol
LogP5.20
Rot. Bonds6

About 4-[12-(4-bromo-3-chlorobenzoyl)-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-chlorobenzoyl)-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 155446027) has the molecular formula C32H26BrClFN5O4 and a molecular weight of 678.95 g/mol. Its IUPAC name is 4-[12-(4-bromo-3-chlorobenzoyl)-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-chlorobenzoyl)-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 CID155446027
Molecular FormulaC32H26BrClFN5O4
Molecular Weight678.95 g/mol
Exact Mass677.08
IUPAC Name4-[12-(4-bromo-3-chlorobenzoyl)-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(Cl)c2)CC3)cc1
InChIInChI=1S/C32H26BrClFN5O4/c1-36-29(41)18-3-7-22(8-4-18)39-30-21(13-19-5-9-23(44-2)15-27(19)35)16-37-40(30)28-17-38(12-11-24(28)32(39)43)31(42)20-6-10-25(33)26(34)14-20/h3-10,14-16H,11-13,17H2,1-2H3,(H,36,41)
InChIKeyNWADPTDOVYALNC-UHFFFAOYSA-N
XLogP5.20
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[12-(4-bromo-3-chlorobenzoyl)-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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Related Compounds

CID 155285330
CID 155285330
CID 155285642
CID 155285642
CID 155445720
CID 155445720
CID 155445752
CID 155445752
CID 155445806
CID 155445806
CID 155445818
CID 155445818
CID 155445849
CID 155445849
CID 155445877
CID 155445877
CID 155445999
CID 155445999
CID 155446009
CID 155446009
CID 155446017
CID 155446017
CID 155446026
CID 155446026

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-bromo-3-chlorobenzoyl)-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-chlorobenzoyl)-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 155446027) is 4-[12-(4-bromo-3-chlorobenzoyl)-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-chlorobenzoyl)-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-chlorobenzoyl)-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(Cl)c2)CC3)cc1.
What is the InChIKey of 4-[12-(4-bromo-3-chlorobenzoyl)-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 NWADPTDOVYALNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrClFN5O4/c1-36-29(41)18-3-7-22(8-4-18)39-30-21(13-19-5-9-23(44-2)15-27(19)35)16-37-40(30)28-17-38(12-11-24(28)32(39)43)31(42)20-6-10-25(33)26(34)14-20/h3-10,14-16H,11-13,17H2,1-2H3,(H,36,41).
What are the key properties of 4-[12-(4-bromo-3-chlorobenzoyl)-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-chlorobenzoyl)-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 678.95 g/mol, XLogP of 5.20, 6 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-[(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 155446027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).