7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid

C27H24FN3O6 — CID 151132700

IUPAC7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCN(CCn1c(=O)c(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H24FN3O6/c1-30(27(36)37-16-18-5-3-2-4-6-18)11-12-31-21-14-19(13-17-7-9-20(28)10-8-17)15-29-23(21)24(32)22(25(31)33)26(34)35/h2-10,14-15,32H,11-13,16H2,1H3,(H,34,35)
InChIKeyMUODGNOIKXJHCG-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.80
Rot. Bonds8

About 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid

7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid (PubChem CID 151132700) has the molecular formula C27H24FN3O6 and a molecular weight of 505.50 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid
PubChem CID151132700
Molecular FormulaC27H24FN3O6
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCN(CCn1c(=O)c(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21)C(=O)OCc1ccccc1
InChIInChI=1S/C27H24FN3O6/c1-30(27(36)37-16-18-5-3-2-4-6-18)11-12-31-21-14-19(13-17-7-9-20(28)10-8-17)15-29-23(21)24(32)22(25(31)33)26(34)35/h2-10,14-15,32H,11-13,16H2,1H3,(H,34,35)
InChIKeyMUODGNOIKXJHCG-UHFFFAOYSA-N
XLogP3.80
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid (CID 151132700) is 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid is CN(CCn1c(=O)c(C(=O)O)c(O)c2ncc(Cc3ccc(F)cc3)cc21)C(=O)OCc1ccccc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is MUODGNOIKXJHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O6/c1-30(27(36)37-16-18-5-3-2-4-6-18)11-12-31-21-14-19(13-17-7-9-20(28)10-8-17)15-29-23(21)24(32)22(25(31)33)26(34)35/h2-10,14-15,32H,11-13,16H2,1H3,(H,34,35).
What are the key properties of 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid?
7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 505.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 151132700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).