6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

C23H23FN2O4 — CID 160540138

IUPAC6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)CCCc4ccccc4F)C3=O)ccc2N1
InChIInChI=1S/C23H23FN2O4/c24-18-6-2-1-4-15(18)5-3-7-20(27)23(30)12-13-26(22(23)29)17-9-10-19-16(14-17)8-11-21(28)25-19/h1-2,4,6,9-10,14,30H,3,5,7-8,11-13H2,(H,25,28)/t23-/m0/s1
InChIKeyQWRFRQPRJCPRDM-QHCPKHFHSA-N
MW410.45 g/mol
LogP2.77
Rot. Bonds6

About 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 160540138) has the molecular formula C23H23FN2O4 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID160540138
Molecular FormulaC23H23FN2O4
Molecular Weight410.45 g/mol
Exact Mass410.16
IUPAC Name6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(N3CC[C@](O)(C(=O)CCCc4ccccc4F)C3=O)ccc2N1
InChIInChI=1S/C23H23FN2O4/c24-18-6-2-1-4-15(18)5-3-7-20(27)23(30)12-13-26(22(23)29)17-9-10-19-16(14-17)8-11-21(28)25-19/h1-2,4,6,9-10,14,30H,3,5,7-8,11-13H2,(H,25,28)/t23-/m0/s1
InChIKeyQWRFRQPRJCPRDM-QHCPKHFHSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 160540138) is 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(N3CC[C@](O)(C(=O)CCCc4ccccc4F)C3=O)ccc2N1.
What is the InChIKey of 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QWRFRQPRJCPRDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN2O4/c24-18-6-2-1-4-15(18)5-3-7-20(27)23(30)12-13-26(22(23)29)17-9-10-19-16(14-17)8-11-21(28)25-19/h1-2,4,6,9-10,14,30H,3,5,7-8,11-13H2,(H,25,28)/t23-/m0/s1.
What are the key properties of 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 410.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[4-(2-fluorophenyl)butanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 160540138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).