7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C25H25F2N5O5 — CID 122195939

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc1
InChIInChI=1S/C25H25F2N5O5/c1-36-15-4-2-13(3-5-15)12-37-30-20-11-31(9-14(20)8-28)24-19(27)6-16-22(33)17(25(34)35)10-32(23(16)29-24)21-7-18(21)26/h2-6,10,14,18,21H,7-9,11-12,28H2,1H3,(H,34,35)/b30-20+/t14?,18-,21+/m0/s1
InChIKeyRFQUIHPGKIUNTJ-IWASEQJPSA-N
MW513.50 g/mol
LogP2.49
Rot. Bonds8

About 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 122195939) has the molecular formula C25H25F2N5O5 and a molecular weight of 513.50 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID122195939
Molecular FormulaC25H25F2N5O5
Molecular Weight513.50 g/mol
Exact Mass513.18
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCOc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc1
InChIInChI=1S/C25H25F2N5O5/c1-36-15-4-2-13(3-5-15)12-37-30-20-11-31(9-14(20)8-28)24-19(27)6-16-22(33)17(25(34)35)10-32(23(16)29-24)21-7-18(21)26/h2-6,10,14,18,21H,7-9,11-12,28H2,1H3,(H,34,35)/b30-20+/t14?,18-,21+/m0/s1
InChIKeyRFQUIHPGKIUNTJ-IWASEQJPSA-N
XLogP2.49
TPSA132.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 122195939) is 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)CC2CN)cc1.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is RFQUIHPGKIUNTJ-IWASEQJPSA-N. The full InChI is InChI=1S/C25H25F2N5O5/c1-36-15-4-2-13(3-5-15)12-37-30-20-11-31(9-14(20)8-28)24-19(27)6-16-22(33)17(25(34)35)10-32(23(16)29-24)21-7-18(21)26/h2-6,10,14,18,21H,7-9,11-12,28H2,1H3,(H,34,35)/b30-20+/t14?,18-,21+/m0/s1.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 513.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-[(4-methoxyphenyl)methoxyimino]pyrrolidin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 122195939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).