(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

C19H15BrF2N4O3 — CID 167432851

IUPAC(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(Br)cc4OC(F)F)nc3n21
InChIInChI=1S/C19H15BrF2N4O3/c1-9-8-23-18(28)14-6-10-2-4-13(24-16(10)26(9)14)17(27)25-12-5-3-11(20)7-15(12)29-19(21)22/h2-7,9,19H,8H2,1H3,(H,23,28)(H,25,27)/t9-/m1/s1
InChIKeyUZISVQMSGPWCJD-SECBINFHSA-N
MW465.25 g/mol
LogP3.96
Rot. Bonds4

About (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 167432851) has the molecular formula C19H15BrF2N4O3 and a molecular weight of 465.25 g/mol. Its IUPAC name is (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound Name(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID167432851
Molecular FormulaC19H15BrF2N4O3
Molecular Weight465.25 g/mol
Exact Mass464.03
IUPAC Name(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESC[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(Br)cc4OC(F)F)nc3n21
InChIInChI=1S/C19H15BrF2N4O3/c1-9-8-23-18(28)14-6-10-2-4-13(24-16(10)26(9)14)17(27)25-12-5-3-11(20)7-15(12)29-19(21)22/h2-7,9,19H,8H2,1H3,(H,23,28)(H,25,27)/t9-/m1/s1
InChIKeyUZISVQMSGPWCJD-SECBINFHSA-N
XLogP3.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.25
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-carbamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 130361739
(13R)-N-(4-cyclopropyl-2-sulfamoylphenyl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 167432876
(13R)-13-methyl-N-[4-(4-methylpiperazin-1-yl)-2-sulfamoylphenyl]-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 167432830
N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 77479125
(13R)-N-(1-benzylpyrazol-4-yl)-13-methyl-10-oxo-1,3,6,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-4-carboxamide
CID 130338866
bis(1-[(4-aminophenyl)methyl]-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide);dihydrochloride
CID 158731702
1-(4-bromo-2-chlorophenyl)-3-[2-(difluoromethoxy)-4-methylphenyl]urea
CID 1296841
13-ethyl-12-methyl-N-(5-methyl-1,2-oxazol-3-yl)-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
CID 123793496
N-[4-bromo-2-(difluoromethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 154963726
N-[2-(difluoromethoxy)phenyl]-6-(methylamino)pyridine-2-carboxamide
CID 62238431
4-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 170995658
4-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 15604762

Frequently Asked Questions

What is the IUPAC name of (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The IUPAC name of (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 167432851) is (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The canonical SMILES for (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4ccc(Br)cc4OC(F)F)nc3n21.
What is the InChIKey of (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is UZISVQMSGPWCJD-SECBINFHSA-N. The full InChI is InChI=1S/C19H15BrF2N4O3/c1-9-8-23-18(28)14-6-10-2-4-13(24-16(10)26(9)14)17(27)25-12-5-3-11(20)7-15(12)29-19(21)22/h2-7,9,19H,8H2,1H3,(H,23,28)(H,25,27)/t9-/m1/s1.
What are the key properties of (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
(13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide has a molecular weight of 465.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-N-[4-bromo-2-(difluoromethoxy)phenyl]-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 167432851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).