N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide

C21H16F3N3O2 — CID 169058906

IUPACN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1
InChIInChI=1S/C21H16F3N3O2/c1-11(15-9-25-20(28)14-8-18(24)17(23)7-13(14)15)26(2)21(29)12-6-19-16(22)4-3-5-27(19)10-12/h3-11H,1-2H3,(H,25,28)/t11-/m1/s1
InChIKeyXWPPGXFTCFAOQF-LLVKDONJSA-N
MW399.37 g/mol
LogP4.03
Rot. Bonds3

About N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide

N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide (PubChem CID 169058906) 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]-8-fluoro-N-methylindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
PubChem CID169058906
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
SMILESC[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1
InChIInChI=1S/C21H16F3N3O2/c1-11(15-9-25-20(28)14-8-18(24)17(23)7-13(14)15)26(2)21(29)12-6-19-16(22)4-3-5-27(19)10-12/h3-11H,1-2H3,(H,25,28)/t11-/m1/s1
InChIKeyXWPPGXFTCFAOQF-LLVKDONJSA-N
XLogP4.03
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169279182
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
8-chloro-N-[1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169278995
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169059055
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
CID 169058736
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
N-[(1R)-8,9-difluoro-6-oxo-2,3,4,5-tetrahydro-1H-benzo[c][1,7]naphthyridin-1-yl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 166526823
N-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 169058910

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The IUPAC name of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide (CID 169058906) is N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide is C[C@H](c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c(F)cccn2c1.
What is the InChIKey of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
The InChIKey is XWPPGXFTCFAOQF-LLVKDONJSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-11(15-9-25-20(28)14-8-18(24)17(23)7-13(14)15)26(2)21(29)12-6-19-16(22)4-3-5-27(19)10-12/h3-11H,1-2H3,(H,25,28)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide?
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-8-fluoro-N-methylindolizine-2-carboxamide is sourced from PubChem (CID 169058906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).