4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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

C30H29BrF3N5O3 — CID 163383891

IUPAC4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1
InChIInChI=1S/C30H29BrF3N5O3/c1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t17-/m0/s1
InChIKeyPYKJNVFZPBWYJQ-KRWDZBQOSA-N
MW644.49 g/mol
LogP5.41
Rot. Bonds5

About 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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-(trifluoromethyl)benzoyl]-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 (PubChem CID 163383891) has the molecular formula C30H29BrF3N5O3 and a molecular weight of 644.49 g/mol. Its IUPAC name is 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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.

Molecular Properties

Compound Name4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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
PubChem CID163383891
Molecular FormulaC30H29BrF3N5O3
Molecular Weight644.49 g/mol
Exact Mass643.14
IUPAC Name4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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
SMILESCNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1
InChIInChI=1S/C30H29BrF3N5O3/c1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t17-/m0/s1
InChIKeyPYKJNVFZPBWYJQ-KRWDZBQOSA-N
XLogP5.41
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.49
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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?
The IUPAC name of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 163383891) is 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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.
What is the SMILES notation for 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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?
The canonical SMILES for 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 is CNC(=O)c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.
What is the InChIKey of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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?
The InChIKey is PYKJNVFZPBWYJQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29BrF3N5O3/c1-16(2)11-20-14-36-39-25-15-37(28(41)19-7-10-24(31)23(13-19)30(32,33)34)17(3)12-22(25)29(42)38(27(20)39)21-8-5-18(6-9-21)26(40)35-4/h5-10,13-14,16-17H,11-12,15H2,1-4H3,(H,35,40)/t17-/m0/s1.
What are the key properties of 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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-(trifluoromethyl)benzoyl]-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 has a molecular weight of 644.49 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-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 is sourced from PubChem (CID 163383891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).