[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

C28H25FN4O6 — CID 118597199

IUPAC[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C28H25FN4O6/c1-37-28(36)39-27-22(17-31-26(35)18-7-10-24(30-16-18)32-11-13-38-14-12-32)25(34)21-9-8-19(29)15-23(21)33(27)20-5-3-2-4-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)
InChIKeyAEXOOKKWCYFDEW-UHFFFAOYSA-N
MW532.53 g/mol
LogP3.44
Rot. Bonds6

About [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (PubChem CID 118597199) has the molecular formula C28H25FN4O6 and a molecular weight of 532.53 g/mol. Its IUPAC name is [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
PubChem CID118597199
Molecular FormulaC28H25FN4O6
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C28H25FN4O6/c1-37-28(36)39-27-22(17-31-26(35)18-7-10-24(30-16-18)32-11-13-38-14-12-32)25(34)21-9-8-19(29)15-23(21)33(27)20-5-3-2-4-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,31,35)
InChIKeyAEXOOKKWCYFDEW-UHFFFAOYSA-N
XLogP3.44
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The IUPAC name of [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (CID 118597199) is [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.
What is the SMILES notation for [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The canonical SMILES for [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is COC(=O)Oc1c(CNC(=O)c2ccc(N3CCOCC3)nc2)c(=O)c2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The InChIKey is AEXOOKKWCYFDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O6/c1-37-28(36)39-27-22(17-31-26(35)18-7-10-24(30-16-18)32-11-13-38-14-12-32)25(34)21-9-8-19(29)15-23(21)33(27)20-5-3-2-4-6-20/h2-10,15-16H,11-14,17H2,1H3,(H,31,35).
What are the key properties of [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
[7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate has a molecular weight of 532.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-3-[[(6-morpholin-4-ylpyridine-3-carbonyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is sourced from PubChem (CID 118597199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).