7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C25H25FN4O4 — CID 174360264

IUPAC7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(\CC(CCN)=NOCc1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C25H25FN4O4/c26-21-11-19-23(30(17-6-7-17)13-20(24(19)31)25(32)33)12-18(21)22(28)10-16(8-9-27)29-34-14-15-4-2-1-3-5-15/h1-5,11-13,17,28H,6-10,14,27H2,(H,32,33)/b28-22+,29-16?
InChIKeyAGHVQGJECXXRLX-TUCSDBAISA-N
MW464.50 g/mol
LogP3.85
Rot. Bonds10

About 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 174360264) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID174360264
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES[H]/N=C(\CC(CCN)=NOCc1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C25H25FN4O4/c26-21-11-19-23(30(17-6-7-17)13-20(24(19)31)25(32)33)12-18(21)22(28)10-16(8-9-27)29-34-14-15-4-2-1-3-5-15/h1-5,11-13,17,28H,6-10,14,27H2,(H,32,33)/b28-22+,29-16?
InChIKeyAGHVQGJECXXRLX-TUCSDBAISA-N
XLogP3.85
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 174360264) is 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is [H]/N=C(\CC(CCN)=NOCc1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AGHVQGJECXXRLX-TUCSDBAISA-N. The full InChI is InChI=1S/C25H25FN4O4/c26-21-11-19-23(30(17-6-7-17)13-20(24(19)31)25(32)33)12-18(21)22(28)10-16(8-9-27)29-34-14-15-4-2-1-3-5-15/h1-5,11-13,17,28H,6-10,14,27H2,(H,32,33)/b28-22+,29-16?.
What are the key properties of 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 464.50 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-amino-3-phenylmethoxyiminopentanimidoyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174360264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).