5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C20H24ClF2N5O4 — CID 45259520

About 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 45259520) has the molecular formula C20H24ClF2N5O4 and a molecular weight of 471.89 g/mol. Its IUPAC name is 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 45259520
• Molecular Formula: C20H24ClF2N5O4
• Molecular Weight: 471.89 g/mol
• Exact Mass: 471.15
• IUPAC Name: 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)CN.Cl
• InChI: InChI=1S/C20H23F2N5O4.ClH/c1-20(7-23)8-26(6-11(20)25-31-2)17-13(21)15(24)12-16(14(17)22)27(9-3-4-9)5-10(18(12)28)19(29)30;/h5,9H,3-4,6-8,23-24H2,1-2H3,(H,29,30);1H/b25-11+;/t20-;/m0./s1
• InChIKey: XTOVFKAAQMORTN-BIIWWJOBSA-N
• XLogP: 2.10
• TPSA: 136.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.89
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 45259520) is 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CO/N=C1\CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@]1(C)CN.Cl.

What is the InChIKey of 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is XTOVFKAAQMORTN-BIIWWJOBSA-N. The full InChI is InChI=1S/C20H23F2N5O4.ClH/c1-20(7-23)8-26(6-11(20)25-31-2)17-13(21)15(24)12-16(14(17)22)27(9-3-4-9)5-10(18(12)28)19(29)30;/h5,9H,3-4,6-8,23-24H2,1-2H3,(H,29,30);1H/b25-11+;/t20-;/m0./s1.

What are the key properties of 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 471.89 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[(3S,4Z)-3-(aminomethyl)-4-methoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45259520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).