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

C31H32BrF4N5O3 — CID 163384251

IUPAC4-[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
SMILESCC.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C29H26BrF4N5O3.C2H6/c1-15(2)12-20-24(31)36-39-23-14-37(27(41)17-6-9-22(30)21(13-17)29(32,33)34)11-10-19(23)28(42)38(26(20)39)18-7-4-16(5-8-18)25(40)35-3;1-2/h4-9,13,15H,10-12,14H2,1-3H3,(H,35,40);1-2H3
InChIKeyMAIXBEAMWJCOOE-UHFFFAOYSA-N
MW678.53 g/mol
LogP6.19
Rot. Bonds5

About 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

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 (PubChem CID 163384251) has the molecular formula C31H32BrF4N5O3 and a molecular weight of 678.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163384251
Molecular FormulaC31H32BrF4N5O3
Molecular Weight678.53 g/mol
Exact Mass677.16
IUPAC Name4-[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
SMILESCC.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)CC3)cc1
InChIInChI=1S/C29H26BrF4N5O3.C2H6/c1-15(2)12-20-24(31)36-39-23-14-37(27(41)17-6-9-22(30)21(13-17)29(32,33)34)11-10-19(23)28(42)38(26(20)39)18-7-4-16(5-8-18)25(40)35-3;1-2/h4-9,13,15H,10-12,14H2,1-3H3,(H,35,40);1-2H3
InChIKeyMAIXBEAMWJCOOE-UHFFFAOYSA-N
XLogP6.19
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.53
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
CID 163384220
CID 163384220
4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-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;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-deuterio-11-methyl-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;4-[(11S)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-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;4-[(11R)-12-(4-bromo-3-methylbenzoyl)-4-fluoro-11-methyl-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
CID 165104045
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-[4-(methylaminooxymethyl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 168664451
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-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-[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-(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
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
4-[7-[4-bromo-3-(trifluoromethyl)benzoyl]-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 165028630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CNC(=O)c1ccc(-n2c(=O)c3c(n4nc(F)c(CC(C)C)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]-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?
The InChIKey is MAIXBEAMWJCOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrF4N5O3.C2H6/c1-15(2)12-20-24(31)36-39-23-14-37(27(41)17-6-9-22(30)21(13-17)29(32,33)34)11-10-19(23)28(42)38(26(20)39)18-7-4-16(5-8-18)25(40)35-3;1-2/h4-9,13,15H,10-12,14H2,1-3H3,(H,35,40);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 678.53 g/mol, XLogP of 6.19, 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]-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 is sourced from PubChem (CID 163384251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).