1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H19FN4O3 — CID 67275265

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC4)nc32)c1
InChIInChI=1S/C20H19FN4O3/c21-16-8-14-17(26)15(20(27)28)11-25(10-13-4-1-3-12(7-13)9-22)18(14)23-19(16)24-5-2-6-24/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,27,28)
InChIKeyDWCSDKNUOROZGO-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.95
Rot. Bonds5

About 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 67275265) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID67275265
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC4)nc32)c1
InChIInChI=1S/C20H19FN4O3/c21-16-8-14-17(26)15(20(27)28)11-25(10-13-4-1-3-12(7-13)9-22)18(14)23-19(16)24-5-2-6-24/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,27,28)
InChIKeyDWCSDKNUOROZGO-UHFFFAOYSA-N
XLogP1.95
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 67275265) is 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is NCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CCC4)nc32)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is DWCSDKNUOROZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-16-8-14-17(26)15(20(27)28)11-25(10-13-4-1-3-12(7-13)9-22)18(14)23-19(16)24-5-2-6-24/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,27,28).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 382.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-7-(azetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 67275265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).