(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C18H18FN3O2 — CID 71128095

IUPAC(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCC(=O)N1c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C18H18FN3O2/c1-10-2-5-17(23)22(10)13-4-3-11-7-16(20-9-12(11)6-13)21-18(24)14-8-15(14)19/h3-4,6-7,9-10,14-15H,2,5,8H2,1H3,(H,20,21,24)/t10-,14?,15-/m0/s1
InChIKeyWRGQMIQWFKFVTM-WAJWKUKPSA-N
MW327.36 g/mol
LogP3.05
Rot. Bonds3

About (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide

(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 71128095) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID71128095
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCC(=O)N1c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1
InChIInChI=1S/C18H18FN3O2/c1-10-2-5-17(23)22(10)13-4-3-11-7-16(20-9-12(11)6-13)21-18(24)14-8-15(14)19/h3-4,6-7,9-10,14-15H,2,5,8H2,1H3,(H,20,21,24)/t10-,14?,15-/m0/s1
InChIKeyWRGQMIQWFKFVTM-WAJWKUKPSA-N
XLogP3.05
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 71128095) is (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide is C[C@H]1CCC(=O)N1c1ccc2cc(NC(=O)C3C[C@@H]3F)ncc2c1.
What is the InChIKey of (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is WRGQMIQWFKFVTM-WAJWKUKPSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-10-2-5-17(23)22(10)13-4-3-11-7-16(20-9-12(11)6-13)21-18(24)14-8-15(14)19/h3-4,6-7,9-10,14-15H,2,5,8H2,1H3,(H,20,21,24)/t10-,14?,15-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
(2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-[7-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 71128095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).