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

C23H15ClF3N5O3 — CID 134609855

IUPACN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H15ClF3N5O3/c1-31-17-7-13(6-16(24)20(17)35-11-19(31)33)30-22(34)15-9-29-32(21(15)23(25,26)27)18-10-28-8-12-4-2-3-5-14(12)18/h2-10H,11H2,1H3,(H,30,34)
InChIKeyIYCZRQGBUBZWKL-UHFFFAOYSA-N
MW501.85 g/mol
LogP4.70
Rot. Bonds3

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

N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609855) 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-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609855
Molecular FormulaC23H15ClF3N5O3
Molecular Weight501.85 g/mol
Exact Mass501.08
IUPAC NameN-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc21
InChIInChI=1S/C23H15ClF3N5O3/c1-31-17-7-13(6-16(24)20(17)35-11-19(31)33)30-22(34)15-9-29-32(21(15)23(25,26)27)18-10-28-8-12-4-2-3-5-14(12)18/h2-10H,11H2,1H3,(H,30,34)
InChIKeyIYCZRQGBUBZWKL-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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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609855) is N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-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-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is CN1C(=O)COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc21.
What is the InChIKey of N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is IYCZRQGBUBZWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O3/c1-31-17-7-13(6-16(24)20(17)35-11-19(31)33)30-22(34)15-9-29-32(21(15)23(25,26)27)18-10-28-8-12-4-2-3-5-14(12)18/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-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(8-chloro-4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1-isoquinolin-4-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-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).