7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H19FN4O4 — CID 11373918

IUPAC7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N
InChIInChI=1S/C20H19FN4O4/c1-10-7-24(9-16(10)22)19-15(21)6-13-17(27)14(20(28)29)8-25(18(13)23-19)11-2-4-12(26)5-3-11/h2-6,8,10,16,26H,7,9,22H2,1H3,(H,28,29)/t10-,16-/m1/s1
InChIKeyADBWZRQZSQYKEM-QLJPJBMISA-N
MW398.39 g/mol
LogP1.71
Rot. Bonds3

About 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 11373918) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID11373918
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N
InChIInChI=1S/C20H19FN4O4/c1-10-7-24(9-16(10)22)19-15(21)6-13-17(27)14(20(28)29)8-25(18(13)23-19)11-2-4-12(26)5-3-11/h2-6,8,10,16,26H,7,9,22H2,1H3,(H,28,29)/t10-,16-/m1/s1
InChIKeyADBWZRQZSQYKEM-QLJPJBMISA-N
XLogP1.71
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 11373918) is 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is C[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(O)cc2)C[C@H]1N.
What is the InChIKey of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ADBWZRQZSQYKEM-QLJPJBMISA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-10-7-24(9-16(10)22)19-15(21)6-13-17(27)14(20(28)29)8-25(18(13)23-19)11-2-4-12(26)5-3-11/h2-6,8,10,16,26H,7,9,22H2,1H3,(H,28,29)/t10-,16-/m1/s1.
What are the key properties of 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 398.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 11373918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).