N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C23H15ClF3N5O3 — CID 134610295

IUPACN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H15ClF3N5O3/c1-31-18-9-12(8-15(24)20(18)35-11-19(31)33)30-22(34)14-10-29-32(21(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,11H2,1H3,(H,30,34)
InChIKeyMEKRRIJMLKEPMF-UHFFFAOYSA-N
MW501.85 g/mol
LogP4.70
Rot. Bonds3

About N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134610295) has the molecular formula C23H15ClF3N5O3 and a molecular weight of 501.85 g/mol. Its IUPAC name is N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134610295
Molecular FormulaC23H15ClF3N5O3
Molecular Weight501.85 g/mol
Exact Mass501.08
IUPAC NameN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H15ClF3N5O3/c1-31-18-9-12(8-15(24)20(18)35-11-19(31)33)30-22(34)14-10-29-32(21(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,11H2,1H3,(H,30,34)
InChIKeyMEKRRIJMLKEPMF-UHFFFAOYSA-N
XLogP4.70
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.85
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(8-chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609748
N-(5-chloro-6-cyclopropoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609801
N-(5-chloro-6-methoxypyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609836
N-(8-chloro-4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(isoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609855
N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610124
N-(4-methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610158
N-(3-chloro-4-methoxyphenyl)-3-(morpholine-4-carbonyl)quinolin-4-amine
CID 27371222
N-(3-chloro-4-phthalazin-1-yloxyphenyl)-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 136576110
N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610119
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]pyridine-3-carboxamide
CID 154623292
8-Chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one
CID 160750751
4-[[8-chloro-6-(5-fluoroindol-1-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyridin-2-one
CID 166553360

Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134610295) is N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21.
What is the InChIKey of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MEKRRIJMLKEPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O3/c1-31-18-9-12(8-15(24)20(18)35-11-19(31)33)30-22(34)14-10-29-32(21(14)23(25,26)27)17-6-2-5-16-13(17)4-3-7-28-16/h2-10H,11H2,1H3,(H,30,34).
What are the key properties of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 501.85 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134610295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).