1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H27FN4O5 — CID 54771587

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(C/C(C)=N/O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H27FN4O5/c1-12(24-31)9-25-6-7-26(10-13(25)2)19-17(23)8-15-18(21(19)32-3)27(14-4-5-14)11-16(20(15)28)22(29)30/h8,11,13-14,31H,4-7,9-10H2,1-3H3,(H,29,30)/b24-12+
InChIKeyAJEJDHXVKAVKON-WYMPLXKRSA-N
MW446.48 g/mol
LogP2.54
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 54771587) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
PubChem CID54771587
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(N2CCN(C/C(C)=N/O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H27FN4O5/c1-12(24-31)9-25-6-7-26(10-13(25)2)19-17(23)8-15-18(21(19)32-3)27(14-4-5-14)11-16(20(15)28)22(29)30/h8,11,13-14,31H,4-7,9-10H2,1-3H3,(H,29,30)/b24-12+
InChIKeyAJEJDHXVKAVKON-WYMPLXKRSA-N
XLogP2.54
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-(2-oxopropyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 54771367
1-cyclopropyl-6-fluoro-7-(4-hydroxy-3-methylpiperazin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 54771817
1-cyclopropyl-7-(4-dimethoxyphosphoryl-3-methylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 58600511
7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
methyl 1-cyclopropyl-7-(3,4-dimethylpiperazin-1-yl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 143406870
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrobromide
CID 140541872
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
1-cyclopropyl-6-fluoro-7-[4-[2-(2-fluorophenyl)ethanethioyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 157223847
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 73335263

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 54771587) is 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCN(C/C(C)=N/O)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AJEJDHXVKAVKON-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-12(24-31)9-25-6-7-26(10-13(25)2)19-17(23)8-15-18(21(19)32-3)27(14-4-5-14)11-16(20(15)28)22(29)30/h8,11,13-14,31H,4-7,9-10H2,1-3H3,(H,29,30)/b24-12+.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 446.48 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(2E)-2-hydroxyiminopropyl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54771587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).