7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid

C21H19F3N4O4 — CID 143833039

IUPAC7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2nc(N3CCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O
InChIInChI=1S/C21H19F3N4O4/c22-11-6-15(23)13(16(24)7-11)9-25-17-8-12-18(30)14(21(31)32)10-28(4-5-29)19(12)26-20(17)27-2-1-3-27/h6-8,10,25,29H,1-5,9H2,(H,31,32)
InChIKeyBAPCUCFLGTZEAD-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.33
Rot. Bonds7

About 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid

7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid (PubChem CID 143833039) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
PubChem CID143833039
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(CCO)c2nc(N3CCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O
InChIInChI=1S/C21H19F3N4O4/c22-11-6-15(23)13(16(24)7-11)9-25-17-8-12-18(30)14(21(31)32)10-28(4-5-29)19(12)26-20(17)27-2-1-3-27/h6-8,10,25,29H,1-5,9H2,(H,31,32)
InChIKeyBAPCUCFLGTZEAD-UHFFFAOYSA-N
XLogP2.33
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyethyl)-4-oxo-7-piperidin-1-yl-6-[(2,4,6-trifluorophenyl)methylamino]quinoline-3-carboxylic acid;2-methylpropane
CID 143833136
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10472289
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126
7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360094
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814
ethane;1-ethyl-6-fluoro-7-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 142486835
1-(2,4-difluorophenyl)-6-fluoro-4-oxo-7-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl-1,8-naphthyridine-3-carboxylic acid
CID 163789812
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591
1-(3,5-difluoro-2-pyridinyl)-7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 134346790
methyl 3-fluoro-1-(2-hydroxyethyl)-4-oxo-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 142496582
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid (CID 143833039) is 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(CCO)c2nc(N3CCC3)c(NCc3c(F)cc(F)cc3F)cc2c1=O.
What is the InChIKey of 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is BAPCUCFLGTZEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-11-6-15(23)13(16(24)7-11)9-25-17-8-12-18(30)14(21(31)32)10-28(4-5-29)19(12)26-20(17)27-2-1-3-27/h6-8,10,25,29H,1-5,9H2,(H,31,32).
What are the key properties of 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid?
7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 448.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-1-yl)-1-(2-hydroxyethyl)-4-oxo-6-[(2,4,6-trifluorophenyl)methylamino]-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 143833039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).