1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid

C25H25F2N3O4 — CID 14098539

IUPAC1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C25H25F2N3O4/c1-28-9-11-29(12-10-28)22-19(26)21-18(23(31)17(25(32)33)13-30(21)16-7-8-16)24(20(22)27)34-14-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3,(H,32,33)
InChIKeyVYXFPVZHBSIZFX-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.64
Rot. Bonds6

About 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid

1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid (PubChem CID 14098539) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
PubChem CID14098539
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid
SMILESCN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1
InChIInChI=1S/C25H25F2N3O4/c1-28-9-11-29(12-10-28)22-19(26)21-18(23(31)17(25(32)33)13-30(21)16-7-8-16)24(20(22)27)34-14-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3,(H,32,33)
InChIKeyVYXFPVZHBSIZFX-UHFFFAOYSA-N
XLogP3.64
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6,8-difluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651171
1-cyclopropyl-5-(dimethylamino)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14006871
5-amino-1-cyclopropyl-8-fluoro-6-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142629253
1-cyclopropyl-6,8-difluoro-5-hydrazinyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15378545
7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-5,8-dimethyl-4-oxoquinoline-3-carboxylic acid
CID 14651194
8-chloro-1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14651176
1-cyclopropyl-8-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 15622526
7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid
CID 21293068
5-amino-7-[3-(aminomethyl)-3-methyl-4-phenylmethoxyiminopyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 85061215
1-cyclopropyl-6,8-difluoro-5-methyl-7-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 14651197
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
5-chloro-6-cyclopropyl-4-(4-methylpiperazin-1-yl)-9-oxo-2H-triazolo[4,5-f]quinoline-8-carboxylic acid
CID 10549131

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid (CID 14098539) is 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid is CN1CCN(c2c(F)c(OCc3ccccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1.
What is the InChIKey of 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid?
The InChIKey is VYXFPVZHBSIZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c1-28-9-11-29(12-10-28)22-19(26)21-18(23(31)17(25(32)33)13-30(21)16-7-8-16)24(20(22)27)34-14-15-5-3-2-4-6-15/h2-6,13,16H,7-12,14H2,1H3,(H,32,33).
What are the key properties of 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid?
1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxo-5-phenylmethoxyquinoline-3-carboxylic acid is sourced from PubChem (CID 14098539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).