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

C22H13ClF3N5O3 — CID 134609748

IUPACN-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2N1
InChIInChI=1S/C22H13ClF3N5O3/c23-15-5-12(6-16-19(15)34-10-18(32)30-16)29-21(33)14-8-28-31(20(14)22(24,25)26)17-9-27-7-11-3-1-2-4-13(11)17/h1-9H,10H2,(H,29,33)(H,30,32)
InChIKeyAZEJCJXYTMATQI-UHFFFAOYSA-N
MW487.83 g/mol
LogP4.68
Rot. Bonds3

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

N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609748) has the molecular formula C22H13ClF3N5O3 and a molecular weight of 487.83 g/mol. Its IUPAC name is N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID134609748
Molecular FormulaC22H13ClF3N5O3
Molecular Weight487.83 g/mol
Exact Mass487.07
IUPAC NameN-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C1COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2N1
InChIInChI=1S/C22H13ClF3N5O3/c23-15-5-12(6-16-19(15)34-10-18(32)30-16)29-21(33)14-8-28-31(20(14)22(24,25)26)17-9-27-7-11-3-1-2-4-13(11)17/h1-9H,10H2,(H,29,33)(H,30,32)
InChIKeyAZEJCJXYTMATQI-UHFFFAOYSA-N
XLogP4.68
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.83
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609748) is N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C1COc2c(Cl)cc(NC(=O)c3cnn(-c4cncc5ccccc45)c3C(F)(F)F)cc2N1.
What is the InChIKey of N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is AZEJCJXYTMATQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N5O3/c23-15-5-12(6-16-19(15)34-10-18(32)30-16)29-21(33)14-8-28-31(20(14)22(24,25)26)17-9-27-7-11-3-1-2-4-13(11)17/h1-9H,10H2,(H,29,33)(H,30,32).
What are the key properties of N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 487.83 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).