(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one

C17H19FN2O3 — CID 126510756

IUPAC(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one
SMILESCCOc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)c2c1
InChIInChI=1S/C17H19FN2O3/c1-3-22-12-5-4-11-6-7-19-17(13(11)8-12)23-9-14-10(2)15(18)16(21)20-14/h4-8,10,14-15H,3,9H2,1-2H3,(H,20,21)/t10-,14+,15-/m0/s1
InChIKeyRGSWGBBJCJBDTI-VQISRLSMSA-N
MW318.35 g/mol
LogP2.48
Rot. Bonds5

About (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one

(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one (PubChem CID 126510756) has the molecular formula C17H19FN2O3 and a molecular weight of 318.35 g/mol. Its IUPAC name is (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one
PubChem CID126510756
Molecular FormulaC17H19FN2O3
Molecular Weight318.35 g/mol
Exact Mass318.14
IUPAC Name(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one
SMILESCCOc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)c2c1
InChIInChI=1S/C17H19FN2O3/c1-3-22-12-5-4-11-6-7-19-17(13(11)8-12)23-9-14-10(2)15(18)16(21)20-14/h4-8,10,14-15H,3,9H2,1-2H3,(H,20,21)/t10-,14+,15-/m0/s1
InChIKeyRGSWGBBJCJBDTI-VQISRLSMSA-N
XLogP2.48
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one?
The IUPAC name of (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one (CID 126510756) is (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one?
The canonical SMILES for (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one is CCOc1ccc2ccnc(OC[C@H]3NC(=O)[C@@H](F)[C@H]3C)c2c1.
What is the InChIKey of (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one?
The InChIKey is RGSWGBBJCJBDTI-VQISRLSMSA-N. The full InChI is InChI=1S/C17H19FN2O3/c1-3-22-12-5-4-11-6-7-19-17(13(11)8-12)23-9-14-10(2)15(18)16(21)20-14/h4-8,10,14-15H,3,9H2,1-2H3,(H,20,21)/t10-,14+,15-/m0/s1.
What are the key properties of (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one?
(3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one has a molecular weight of 318.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-[(7-ethoxyisoquinolin-1-yl)oxymethyl]-3-fluoro-4-methylpyrrolidin-2-one is sourced from PubChem (CID 126510756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).