8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one

C24H16ClF3N4O3 — CID 160750751

IUPAC8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(Cl)cc(CC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C24H16ClF3N4O3/c1-31-19-9-13(8-16(25)22(19)35-12-21(31)34)10-20(33)15-11-30-32(23(15)24(26,27)28)18-6-2-5-17-14(18)4-3-7-29-17/h2-9,11H,10,12H2,1H3
InChIKeyRWUAJDHGPHPVJR-UHFFFAOYSA-N
MW500.86 g/mol
LogP4.87
Rot. Bonds4

About 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one

8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 160750751) has the molecular formula C24H16ClF3N4O3 and a molecular weight of 500.86 g/mol. Its IUPAC name is 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID160750751
Molecular FormulaC24H16ClF3N4O3
Molecular Weight500.86 g/mol
Exact Mass500.09
IUPAC Name8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2c(Cl)cc(CC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C24H16ClF3N4O3/c1-31-19-9-13(8-16(25)22(19)35-12-21(31)34)10-20(33)15-11-30-32(23(15)24(26,27)28)18-6-2-5-17-14(18)4-3-7-29-17/h2-9,11H,10,12H2,1H3
InChIKeyRWUAJDHGPHPVJR-UHFFFAOYSA-N
XLogP4.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.86
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one with MolForge

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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-(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-(8-chloro-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 134610295
N-[3-[3-(3-chloro-4-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]-4-morpholin-4-yl-3-(trifluoromethyl)benzamide
CID 155552761
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(2-morpholin-4-ylethyl)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 22601555
3-(8-Chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 172210348

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one is CN1C(=O)COc2c(Cl)cc(CC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc21.
What is the InChIKey of 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is RWUAJDHGPHPVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O3/c1-31-19-9-13(8-16(25)22(19)35-12-21(31)34)10-20(33)15-11-30-32(23(15)24(26,27)28)18-6-2-5-17-14(18)4-3-7-29-17/h2-9,11H,10,12H2,1H3.
What are the key properties of 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one?
8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 500.86 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-methyl-6-[2-oxo-2-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 160750751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).