cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C38H42F2N8O4 — CID 157373057

IUPACcis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1
InChIInChI=1S/2C19H21FN4O2/c2*1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h2*5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t2*11?,13-,15+/m10/s1
InChIKeyBJZLNSHXNYMZOK-IFWUEAPTSA-N
MW712.80 g/mol
LogP6.04
Rot. Bonds8

About cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 157373057) has the molecular formula C38H42F2N8O4 and a molecular weight of 712.80 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID157373057
Molecular FormulaC38H42F2N8O4
Molecular Weight712.80 g/mol
Exact Mass712.33
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1
InChIInChI=1S/2C19H21FN4O2/c2*1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h2*5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t2*11?,13-,15+/m10/s1
InChIKeyBJZLNSHXNYMZOK-IFWUEAPTSA-N
XLogP6.04
TPSA176.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.80
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128095
(2S)-2-fluoro-N-[7-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128097
(1S,2S)—N-(8-amino-6-(4-methyl-2-oxooxazolidin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane carboxamide
CID 135343023
(1S,2S)-N-(8-amino-6-((S)-4-methyl-2-oxooxazolidin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343441
N-[8-amino-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135343742
(1S,2R)-N-(8-amino-6-((R)-4-methyl-2-oxooxazolidin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342900
(1S,2S)-N-(8-amino-6-((R)-4-methyl-2-oxooxazolidin-3-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343021
(1S,2S)-N-(8-amino-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl)-2-fluorocyclopropanecarboxamide
CID 135343298
cis-N-(8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343363
cis-(1S,2S)-N-[8-amino-6-(6-methyl-2-oxo-1,3-dihydroindol-5-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135345054
trans-N-(8-amino-6-(5-methyl-2-oxoimidazolidin-1-yl)isoquinolin-3-yl)-2-cyanocyclopropane-1-carboxamide
CID 135342535
cis-(1S,2S)-2-fluoro-N-[7-[(2R)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 67974746

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 157373057) is cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@@H]3C[C@@H]3F)cc2c1.CCC1CCC(=O)N1c1cc(N)c2cnc(NC(=O)[C@H]3C[C@H]3F)cc2c1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is BJZLNSHXNYMZOK-IFWUEAPTSA-N. The full InChI is InChI=1S/2C19H21FN4O2/c2*1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h2*5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t2*11?,13-,15+/m10/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 712.80 g/mol, XLogP of 6.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 157373057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).