(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid

C17H19FN2O5 — CID 129467652

IUPAC(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
SMILESO=C1CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)c(F)cc2N1
InChIInChI=1S/C17H19FN2O5/c18-12-7-13-9(3-4-14(21)19-13)6-11(12)16(22)20-15(17(23)24)10-2-1-5-25-8-10/h6-7,10,15H,1-5,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,15-/m0/s1
InChIKeyCPLYSKGCLJXMAZ-BONVTDFDSA-N
MW350.35 g/mol
LogP1.32
Rot. Bonds4

About (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid

(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid (PubChem CID 129467652) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
PubChem CID129467652
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
SMILESO=C1CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)c(F)cc2N1
InChIInChI=1S/C17H19FN2O5/c18-12-7-13-9(3-4-14(21)19-13)6-11(12)16(22)20-15(17(23)24)10-2-1-5-25-8-10/h6-7,10,15H,1-5,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,15-/m0/s1
InChIKeyCPLYSKGCLJXMAZ-BONVTDFDSA-N
XLogP1.32
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The IUPAC name of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid (CID 129467652) is (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The canonical SMILES for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid is O=C1CCc2cc(C(=O)N[C@H](C(=O)O)[C@H]3CCCOC3)c(F)cc2N1.
What is the InChIKey of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
The InChIKey is CPLYSKGCLJXMAZ-BONVTDFDSA-N. The full InChI is InChI=1S/C17H19FN2O5/c18-12-7-13-9(3-4-14(21)19-13)6-11(12)16(22)20-15(17(23)24)10-2-1-5-25-8-10/h6-7,10,15H,1-5,8H2,(H,19,21)(H,20,22)(H,23,24)/t10-,15-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid?
(2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid has a molecular weight of 350.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid is sourced from PubChem (CID 129467652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).