N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide

C20H19F2N3O2 — CID 169059099

IUPACN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c([nH]1)CCC2
InChIInChI=1S/C20H19F2N3O2/c1-10(25(2)20(27)18-6-11-4-3-5-17(11)24-18)14-9-23-19(26)13-8-16(22)15(21)7-12(13)14/h6-10,24H,3-5H2,1-2H3,(H,23,26)
InChIKeyJHJZGTHWQCWKDJ-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.46
Rot. Bonds3

About N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide

N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide (PubChem CID 169059099) has the molecular formula C20H19F2N3O2 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
PubChem CID169059099
Molecular FormulaC20H19F2N3O2
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC NameN-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide
SMILESCC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c([nH]1)CCC2
InChIInChI=1S/C20H19F2N3O2/c1-10(25(2)20(27)18-6-11-4-3-5-17(11)24-18)14-9-23-19(26)13-8-16(22)15(21)7-12(13)14/h6-10,24H,3-5H2,1-2H3,(H,23,26)
InChIKeyJHJZGTHWQCWKDJ-UHFFFAOYSA-N
XLogP3.46
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(6,7-difluoro-4-oxo-3H-phthalazin-1-yl)ethyl]-N-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxamide
CID 169278989
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-4,6-difluoro-N-methyl-1H-indole-2-carboxamide
CID 169058732
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
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]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 169058990
1-[(1S)-1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methyl-3-[(3,4,5-trifluorophenyl)methyl]urea
CID 150572456
(2S)-N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 169059096
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
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N,1-dimethylindole-6-carboxamide
CID 169058772
4-chloro-3-fluoro-N-methyl-N-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]benzamide
CID 169058791
1-(1,4,5,6-tetrahydrocyclopenta[b]pyrrol-2-yl)ethanone
CID 82417563

Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide?
The IUPAC name of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide (CID 169059099) is N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide is CC(c1c[nH]c(=O)c2cc(F)c(F)cc12)N(C)C(=O)c1cc2c([nH]1)CCC2.
What is the InChIKey of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide?
The InChIKey is JHJZGTHWQCWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2/c1-10(25(2)20(27)18-6-11-4-3-5-17(11)24-18)14-9-23-19(26)13-8-16(22)15(21)7-12(13)14/h6-10,24H,3-5H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide?
N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide has a molecular weight of 371.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-difluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxamide is sourced from PubChem (CID 169059099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).