(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C16H17FN2O5 — CID 118904728

IUPAC(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C1CCc2c(OC[C@@]34CCN(C(=O)O)C[C@@H]3O4)ccc(F)c2N1
InChIInChI=1S/C16H17FN2O5/c17-10-2-3-11(9-1-4-13(20)18-14(9)10)23-8-16-5-6-19(15(21)22)7-12(16)24-16/h2-3,12H,1,4-8H2,(H,18,20)(H,21,22)/t12-,16-/m0/s1
InChIKeyYZJORYONQXUBPR-LRDDRELGSA-N
MW336.32 g/mol
LogP1.61
Rot. Bonds3

About (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 118904728) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID118904728
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C1CCc2c(OC[C@@]34CCN(C(=O)O)C[C@@H]3O4)ccc(F)c2N1
InChIInChI=1S/C16H17FN2O5/c17-10-2-3-11(9-1-4-13(20)18-14(9)10)23-8-16-5-6-19(15(21)22)7-12(16)24-16/h2-3,12H,1,4-8H2,(H,18,20)(H,21,22)/t12-,16-/m0/s1
InChIKeyYZJORYONQXUBPR-LRDDRELGSA-N
XLogP1.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[(3R,4R)-1-(2-cyclopropylacetyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 175894702
tert-butyl (3S,4S)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
CID 138677562
8-fluoro-5-[(4-hydroxy-1-phenylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 118905031
5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 175894878
5-[[(3R,4S)-1-(4-chloro-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904965
1-(2,5-dichlorophenyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]piperidine-4-carboxylic acid
CID 118905119
5-[[3-amino-1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904651
3,5-difluoro-2-[(3R,4R)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-3,4-dihydroxypiperidin-1-yl]benzonitrile
CID 118904895
5-[[(3R,4R)-1-(2,4-dichloro-6-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 118904605
(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl) acetate
CID 151634733
8-fluoro-5-[[(3R,4R)-4-hydroxy-3-(methylamino)piperidin-4-yl]methoxy]-3,4-dihydro-1H-quinolin-2-one;dihydrochloride
CID 118903860
[1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-4-hydroxypiperidin-3-yl] acetate
CID 118903966

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 118904728) is (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C1CCc2c(OC[C@@]34CCN(C(=O)O)C[C@@H]3O4)ccc(F)c2N1.
What is the InChIKey of (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is YZJORYONQXUBPR-LRDDRELGSA-N. The full InChI is InChI=1S/C16H17FN2O5/c17-10-2-3-11(9-1-4-13(20)18-14(9)10)23-8-16-5-6-19(15(21)22)7-12(16)24-16/h2-3,12H,1,4-8H2,(H,18,20)(H,21,22)/t12-,16-/m0/s1.
What are the key properties of (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 336.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxymethyl]-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 118904728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).