1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane

C26H43FN3O6P — CID 143187150

IUPAC1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
SMILESCC.CC.CC.COP(=O)(O)N1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C20H25FN3O6P.3C2H6/c1-11-9-22(6-7-24(11)31(28,29)30-3)16-8-15-17(12(2)18(16)21)19(25)14(20(26)27)10-23(15)13-4-5-13;3*1-2/h8,10-11,13H,4-7,9H2,1-3H3,(H,26,27)(H,28,29);3*1-2H3
InChIKeyXYSXMSYCCQBKRU-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.82
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane

1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane (PubChem CID 143187150) has the molecular formula C26H43FN3O6P and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
PubChem CID143187150
Molecular FormulaC26H43FN3O6P
Molecular Weight543.62 g/mol
Exact Mass543.29
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane
SMILESCC.CC.CC.COP(=O)(O)N1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C
InChIInChI=1S/C20H25FN3O6P.3C2H6/c1-11-9-22(6-7-24(11)31(28,29)30-3)16-8-15-17(12(2)18(16)21)19(25)14(20(26)27)10-23(15)13-4-5-13;3*1-2/h8,10-11,13H,4-7,9H2,1-3H3,(H,26,27)(H,28,29);3*1-2H3
InChIKeyXYSXMSYCCQBKRU-UHFFFAOYSA-N
XLogP5.82
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate;hydrochloride
CID 139032857
1-cyclopropyl-7-[4-(dimethylamino)-3,3-dimethylpyrrolidin-1-yl]-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636850
1-cyclopropyl-7-(3-ethenylpiperazin-1-yl)-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 15382909
1-cyclopropyl-6-fluoro-5-methyl-7-[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]-4-oxoquinoline-3-carboxylic acid
CID 139636868
7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-1-cyclopropyl-6-fluoro-5-methyl-4-oxoquinoline-3-carboxylic acid
CID 139636874
6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid
CID 169441061
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213
5-amino-1-cyclopropyl-6,8-difluoro-7-[(3R,5S)-4-[hydroxy(methoxy)phosphoryl]-3,5-dimethylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 58600383
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896587
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(phenoxy)phosphoryl]-3-methylpiperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143187243
1-cyclopropyl-6-fluoro-5-methyl-4-oxo-7-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)quinoline-3-carboxylic acid
CID 139633319
[1-cyclopropyl-6-fluoro-5-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67758773

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane (CID 143187150) is 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane is CC.CC.CC.COP(=O)(O)N1CCN(c2cc3c(c(C)c2F)c(=O)c(C(=O)O)cn3C2CC2)CC1C.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane?
The InChIKey is XYSXMSYCCQBKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN3O6P.3C2H6/c1-11-9-22(6-7-24(11)31(28,29)30-3)16-8-15-17(12(2)18(16)21)19(25)14(20(26)27)10-23(15)13-4-5-13;3*1-2/h8,10-11,13H,4-7,9H2,1-3H3,(H,26,27)(H,28,29);3*1-2H3.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane?
1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane has a molecular weight of 543.62 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[hydroxy(methoxy)phosphoryl]-3-methylpiperazin-1-yl]-5-methyl-4-oxoquinoline-3-carboxylic acid;ethane is sourced from PubChem (CID 143187150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).