7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C26H28ClFN4O4 — CID 87801789

About 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 87801789) has the molecular formula C26H28ClFN4O4 and a molecular weight of 514.99 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 87801789
• Molecular Formula: C26H28ClFN4O4
• Molecular Weight: 514.99 g/mol
• Exact Mass: 514.18
• IUPAC Name: 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CC1(CN)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1.Cl
• InChI: InChI=1S/C26H27FN4O4.ClH/c1-26(14-28)15-30(12-23(26)29-35-13-16-5-3-2-4-6-16)22-10-21-18(9-20(22)27)24(32)19(25(33)34)11-31(21)17-7-8-17;/h2-6,9-11,17H,7-8,12-15,28H2,1H3,(H,33,34);1H/b29-23+
• InChIKey: BQTSEUDXIDDLGD-BTCGTBLPSA-N
• XLogP: 3.95
• TPSA: 110.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.99
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 87801789) is 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CC1(CN)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1.Cl.

What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is BQTSEUDXIDDLGD-BTCGTBLPSA-N. The full InChI is InChI=1S/C26H27FN4O4.ClH/c1-26(14-28)15-30(12-23(26)29-35-13-16-5-3-2-4-6-16)22-10-21-18(9-20(22)27)24(32)19(25(33)34)11-31(21)17-7-8-17;/h2-6,9-11,17H,7-8,12-15,28H2,1H3,(H,33,34);1H/b29-23+;.

What are the key properties of 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 514.99 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4Z)-3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 87801789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).