1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H22FN5O3 — CID 73082324

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)c1
InChIInChI=1S/C22H22FN5O3/c23-18-6-16-19(29)17(22(30)31)11-27(9-13-3-1-2-12(4-13)7-24)20(16)26-21(18)28-10-14-5-15(28)8-25-14/h1-4,6,11,14-15,25H,5,7-10,24H2,(H,30,31)
InChIKeyIRHDZGWXQXDTKR-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.29
Rot. Bonds5

About 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 73082324) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID73082324
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)c1
InChIInChI=1S/C22H22FN5O3/c23-18-6-16-19(29)17(22(30)31)11-27(9-13-3-1-2-12(4-13)7-24)20(16)26-21(18)28-10-14-5-15(28)8-25-14/h1-4,6,11,14-15,25H,5,7-10,24H2,(H,30,31)
InChIKeyIRHDZGWXQXDTKR-UHFFFAOYSA-N
XLogP1.29
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3-aminophenyl)methyl]-7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275133
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1-(pyridin-3-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
CID 77257861
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 77258034
7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1-(pyridin-2-ylmethyl)-1,8-naphthyridine-3-carboxylic acid
CID 77257932
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(5-methylpyrazin-2-yl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67274844
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methoxyphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275247
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-[(2-methylsulfanylphenyl)methyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67275956
1-cyclopropyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 75106410
1-tert-butyl-7-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14612516
7-[(3R,4R)-3-(aminomethyl)-4-[3-(aminomethyl)phenyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10003951
7-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14014825
1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 11843542

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 73082324) is 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is NCc1cccc(Cn2cc(C(=O)O)c(=O)c3cc(F)c(N4CC5CC4CN5)nc32)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is IRHDZGWXQXDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c23-18-6-16-19(29)17(22(30)31)11-27(9-13-3-1-2-12(4-13)7-24)20(16)26-21(18)28-10-14-5-15(28)8-25-14/h1-4,6,11,14-15,25H,5,7-10,24H2,(H,30,31).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 73082324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).