N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide

C20H17ClFN3O2 — CID 46890051

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2/c21-17-8-14-12(5-6-24-19(14)26)7-18(17)25-20(27)16-10-23-9-15(16)11-1-3-13(22)4-2-11/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)
InChIKeyUEICCWGZYSXNNK-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.26
Rot. Bonds3

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 46890051) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID46890051
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(F)cc1
InChIInChI=1S/C20H17ClFN3O2/c21-17-8-14-12(5-6-24-19(14)26)7-18(17)25-20(27)16-10-23-9-15(16)11-1-3-13(22)4-2-11/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27)
InChIKeyUEICCWGZYSXNNK-UHFFFAOYSA-N
XLogP3.26
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide (CID 46890051) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C1CNCC1c1ccc(F)cc1.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is UEICCWGZYSXNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-17-8-14-12(5-6-24-19(14)26)7-18(17)25-20(27)16-10-23-9-15(16)11-1-3-13(22)4-2-11/h1-8,15-16,23H,9-10H2,(H,24,26)(H,25,27).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 385.83 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46890051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).