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

C19H21FN4O2 — CID 140921701

IUPACcis-(1R,2R)-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
InChIInChI=1S/C19H21FN4O2/c1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t11?,13-,15+/m0/s1
InChIKeyGOJOEDWFVDRCRW-RDNFXGMISA-N
MW356.40 g/mol
LogP3.02
Rot. Bonds4

About cis-(1R,2R)-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 (PubChem CID 140921701) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 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.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID140921701
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Namecis-(1R,2R)-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
InChIInChI=1S/C19H21FN4O2/c1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t11?,13-,15+/m0/s1
InChIKeyGOJOEDWFVDRCRW-RDNFXGMISA-N
XLogP3.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 140921701) is cis-(1R,2R)-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?
The canonical SMILES for cis-(1R,2R)-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.
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?
The InChIKey is GOJOEDWFVDRCRW-RDNFXGMISA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-2-11-3-4-18(25)24(11)12-5-10-6-17(22-9-14(10)16(21)7-12)23-19(26)13-8-15(13)20/h5-7,9,11,13,15H,2-4,8,21H2,1H3,(H,22,23,26)/t11?,13-,15+/m0/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-(1R,2R)-N-[8-amino-6-(2-ethyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 356.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 140921701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).