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

C21H17F2N3O2 — CID 169058736

IUPACN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
SMILESC[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)c1cc2ccccn2c1
InChIInChI=1S/C21H17F2N3O2/c1-12(16-10-24-20(27)18-15(16)6-7-17(22)19(18)23)25(2)21(28)13-9-14-5-3-4-8-26(14)11-13/h3-12H,1-2H3,(H,24,27)/t12-/m0/s1
InChIKeyPFMGBFDAQCZTSM-LBPRGKRZSA-N
MW381.38 g/mol
LogP3.89
Rot. Bonds3

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

N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide (PubChem CID 169058736) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
PubChem CID169058736
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC NameN-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide
SMILESC[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)c1cc2ccccn2c1
InChIInChI=1S/C21H17F2N3O2/c1-12(16-10-24-20(27)18-15(16)6-7-17(22)19(18)23)25(2)21(28)13-9-14-5-3-4-8-26(14)11-13/h3-12H,1-2H3,(H,24,27)/t12-/m0/s1
InChIKeyPFMGBFDAQCZTSM-LBPRGKRZSA-N
XLogP3.89
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide with MolForge

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Related Compounds

N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169059055
N-[(1R)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169058906
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-8-fluoro-N-methylindolizine-2-carboxamide
CID 169059070
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-(2-phenylethyl)urea
CID 175200345
1-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 151103497
8-chloro-N-methyl-N-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]indolizine-2-carboxamide
CID 169058729
1-[(1R)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 150968533
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
3-fluoro-N-methyl-N-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 169058737
1-[1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-ethyl-3-(1-phenylethyl)urea
CID 154929382
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,4-dimethylbenzamide
CID 170211535
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide?
The IUPAC name of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide (CID 169058736) is N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide is C[C@@H](c1c[nH]c(=O)c2c(F)c(F)ccc12)N(C)C(=O)c1cc2ccccn2c1.
What is the InChIKey of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide?
The InChIKey is PFMGBFDAQCZTSM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-12(16-10-24-20(27)18-15(16)6-7-17(22)19(18)23)25(2)21(28)13-9-14-5-3-4-8-26(14)11-13/h3-12H,1-2H3,(H,24,27)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide?
N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(7,8-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methylindolizine-2-carboxamide is sourced from PubChem (CID 169058736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).