8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

C13H16FN3O — CID 68704728

IUPAC8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cccc2c1NC(=O)C(N1CC[C@H](F)C1)C2
InChIInChI=1S/C13H16FN3O/c14-9-4-5-17(7-9)11-6-8-2-1-3-10(15)12(8)16-13(11)18/h1-3,9,11H,4-7,15H2,(H,16,18)/t9-,11?/m0/s1
InChIKeyVGSRCEDCJIEPCE-FTNKSUMCSA-N
MW249.29 g/mol
LogP1.18
Rot. Bonds1

About 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one

8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 68704728) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID68704728
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESNc1cccc2c1NC(=O)C(N1CC[C@H](F)C1)C2
InChIInChI=1S/C13H16FN3O/c14-9-4-5-17(7-9)11-6-8-2-1-3-10(15)12(8)16-13(11)18/h1-3,9,11H,4-7,15H2,(H,16,18)/t9-,11?/m0/s1
InChIKeyVGSRCEDCJIEPCE-FTNKSUMCSA-N
XLogP1.18
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 68704728) is 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is Nc1cccc2c1NC(=O)C(N1CC[C@H](F)C1)C2.
What is the InChIKey of 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is VGSRCEDCJIEPCE-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-9-4-5-17(7-9)11-6-8-2-1-3-10(15)12(8)16-13(11)18/h1-3,9,11H,4-7,15H2,(H,16,18)/t9-,11?/m0/s1.
What are the key properties of 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one?
8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 249.29 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-[(3S)-3-fluoropyrrolidin-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 68704728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).