N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide

C21H16F3N3O2 — CID 169058807

IUPACN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H16F3N3O2/c1-10(15-9-25-20(28)14-8-17(24)16(23)7-13(14)15)27(2)21(29)19-5-11-3-4-12(22)6-18(11)26-19/h3-10,26H,1-2H3,(H,25,28)/t10-/m1/s1
InChIKeyUGRPDCDRESAGLZ-SNVBAGLBSA-N
MW399.37 g/mol
LogP4.26
Rot. Bonds3

About N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide

N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide (PubChem CID 169058807) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
PubChem CID169058807
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H16F3N3O2/c1-10(15-9-25-20(28)14-8-17(24)16(23)7-13(14)15)27(2)21(29)19-5-11-3-4-12(22)6-18(11)26-19/h3-10,26H,1-2H3,(H,25,28)/t10-/m1/s1
InChIKeyUGRPDCDRESAGLZ-SNVBAGLBSA-N
XLogP4.26
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide (CID 169058807) is N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide is C[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2ccc(F)cc2[nH]1.
What is the InChIKey of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
The InChIKey is UGRPDCDRESAGLZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-10(15-9-25-20(28)14-8-17(24)16(23)7-13(14)15)27(2)21(29)19-5-11-3-4-12(22)6-18(11)26-19/h3-10,26H,1-2H3,(H,25,28)/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide?
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-6-fluoro-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 169058807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).