7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H22FN5O4 — CID 10742226

IUPAC7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\Oc1ccccc1
InChIInChI=1S/C23H22FN5O4/c24-18-8-16-20(30)17(23(31)32)11-29(14-6-7-14)21(16)26-22(18)28-10-13(9-25)19(12-28)27-33-15-4-2-1-3-5-15/h1-5,8,11,13-14H,6-7,9-10,12,25H2,(H,31,32)/b27-19+
InChIKeyKVNINSHMUNANEL-ZXVVBBHZSA-N
MW451.46 g/mol
LogP2.40
Rot. Bonds6

About 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 10742226) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID10742226
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESNCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\Oc1ccccc1
InChIInChI=1S/C23H22FN5O4/c24-18-8-16-20(30)17(23(31)32)11-29(14-6-7-14)21(16)26-22(18)28-10-13(9-25)19(12-28)27-33-15-4-2-1-3-5-15/h1-5,8,11,13-14H,6-7,9-10,12,25H2,(H,31,32)/b27-19+
InChIKeyKVNINSHMUNANEL-ZXVVBBHZSA-N
XLogP2.40
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 10742226) is 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\Oc1ccccc1.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is KVNINSHMUNANEL-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H22FN5O4/c24-18-8-16-20(30)17(23(31)32)11-29(14-6-7-14)21(16)26-22(18)28-10-13(9-25)19(12-28)27-33-15-4-2-1-3-5-15/h1-5,8,11,13-14H,6-7,9-10,12,25H2,(H,31,32)/b27-19+.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 451.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-phenoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 10742226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).