cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C18H17ClFN3O2 — CID 135342651

IUPACcis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1CCC(=O)N1c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C18H17ClFN3O2/c1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)14(19)6-11)22-18(25)12-7-15(12)20/h4-6,8-9,12,15H,2-3,7H2,1H3,(H,21,22,25)/t9?,12-,15+/m1/s1
InChIKeyYQWONCGWQIPCSD-BQKVVMOUSA-N
MW361.80 g/mol
LogP3.70
Rot. Bonds3

About cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135342651) has the molecular formula C18H17ClFN3O2 and a molecular weight of 361.80 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135342651
Molecular FormulaC18H17ClFN3O2
Molecular Weight361.80 g/mol
Exact Mass361.10
IUPAC Namecis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCC1CCC(=O)N1c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1
InChIInChI=1S/C18H17ClFN3O2/c1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)14(19)6-11)22-18(25)12-7-15(12)20/h4-6,8-9,12,15H,2-3,7H2,1H3,(H,21,22,25)/t9?,12-,15+/m1/s1
InChIKeyYQWONCGWQIPCSD-BQKVVMOUSA-N
XLogP3.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[7-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128114
cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921701
cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343363
trans-(1R,2R)-N-[8-chloro-6-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 142448167
N-(6-bromo-8-chloroisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342509
cis-(1R,2R)-N-[8-chloro-6-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342639
tert-butyl 4-[8-chloro-3-[(2-cyanocyclopropanecarbonyl)amino]isoquinolin-6-yl]-3-methyl-5-oxopiperazine-1-carboxylate
CID 135343107
N-(7-chloro-2,6-naphthyridin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 123638176
tert-butyl N-[3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-8-yl]carbamate
CID 135343211
N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-methylcyclobutane-1-carboxamide
CID 135345039
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 175848708

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135342651) is cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CC1CCC(=O)N1c1cc(Cl)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.
What is the InChIKey of cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is YQWONCGWQIPCSD-BQKVVMOUSA-N. The full InChI is InChI=1S/C18H17ClFN3O2/c1-9-2-3-17(24)23(9)11-4-10-5-16(21-8-13(10)14(19)6-11)22-18(25)12-7-15(12)20/h4-6,8-9,12,15H,2-3,7H2,1H3,(H,21,22,25)/t9?,12-,15+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 361.80 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135342651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).