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

C29H25BrF3N5O3 — CID 163384087

IUPAC4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C29H25BrF3N5O3/c1-34-25(39)17-4-7-20(8-5-17)37-26-19(12-16-2-3-16)14-35-38(26)24-15-36(11-10-21(24)28(37)41)27(40)18-6-9-23(30)22(13-18)29(31,32)33/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,34,39)
InChIKeyVBUYABHPKMAMAJ-UHFFFAOYSA-N
MW628.45 g/mol
LogP4.78
Rot. Bonds5

About 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (PubChem CID 163384087) has the molecular formula C29H25BrF3N5O3 and a molecular weight of 628.45 g/mol. Its IUPAC name is 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
PubChem CID163384087
Molecular FormulaC29H25BrF3N5O3
Molecular Weight628.45 g/mol
Exact Mass627.11
IUPAC Name4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C29H25BrF3N5O3/c1-34-25(39)17-4-7-20(8-5-17)37-26-19(12-16-2-3-16)14-35-38(26)24-15-36(11-10-21(24)28(37)41)27(40)18-6-9-23(30)22(13-18)29(31,32)33/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,34,39)
InChIKeyVBUYABHPKMAMAJ-UHFFFAOYSA-N
XLogP4.78
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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

4-[12-(4-bromo-3-methylbenzoyl)-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 165035583
4-[5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163384026
4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163383899
4-[(11S)-12-(4-bromo-3-chlorobenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-(4-bromo-3-chlorobenzoyl)-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;4-[(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 165111331
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 168664451
4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-4-fluoro-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide;ethane
CID 163384251
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(5-methylpyrazol-1-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 164783048
4-[12-(4-bromo-3-cyanobenzoyl)-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 155446021
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383821
4-[12-(4-bromo-3-chlorobenzoyl)-5-(4-fluoroanilino)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 155445999
5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383870
3-[4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-2-methyl-1,2,4-oxadiazol-5-one
CID 163384250

Frequently Asked Questions

What is the IUPAC name of 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide (CID 163384087) is 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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(CC5CC5)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1.
What is the InChIKey of 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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 VBUYABHPKMAMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3N5O3/c1-34-25(39)17-4-7-20(8-5-17)37-26-19(12-16-2-3-16)14-35-38(26)24-15-36(11-10-21(24)28(37)41)27(40)18-6-9-23(30)22(13-18)29(31,32)33/h4-9,13-14,16H,2-3,10-12,15H2,1H3,(H,34,39).
What are the key properties of 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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 628.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-5-(cyclopropylmethyl)-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 163384087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).