1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H30FN3O10P2 — CID 170438532

IUPAC1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCP(=O)(O)C(Cc1ccc(OC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1)P(=O)(O)O
InChIInChI=1S/C27H30FN3O10P2/c1-42(36,37)24(43(38,39)40)12-16-2-6-18(7-3-16)41-27(35)30-10-8-29(9-11-30)23-14-22-19(13-21(23)28)25(32)20(26(33)34)15-31(22)17-4-5-17/h2-3,6-7,13-15,17,24H,4-5,8-12H2,1H3,(H,33,34)(H,36,37)(H2,38,39,40)
InChIKeyRPKMTYVVWLLYLR-UHFFFAOYSA-N
MW637.49 g/mol
LogP3.44
Rot. Bonds8

About 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 170438532) has the molecular formula C27H30FN3O10P2 and a molecular weight of 637.49 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID170438532
Molecular FormulaC27H30FN3O10P2
Molecular Weight637.49 g/mol
Exact Mass637.14
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCP(=O)(O)C(Cc1ccc(OC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1)P(=O)(O)O
InChIInChI=1S/C27H30FN3O10P2/c1-42(36,37)24(43(38,39)40)12-16-2-6-18(7-3-16)41-27(35)30-10-8-29(9-11-30)23-14-22-19(13-21(23)28)25(32)20(26(33)34)15-31(22)17-4-5-17/h2-3,6-7,13-15,17,24H,4-5,8-12H2,1H3,(H,33,34)(H,36,37)(H2,38,39,40)
InChIKeyRPKMTYVVWLLYLR-UHFFFAOYSA-N
XLogP3.44
TPSA186.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.49
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2,2-diphosphonoethyl)phenoxy]carbonyl-methylamino]-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 138699141
1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 41197704
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
7-[4-[bis(diethoxyphosphoryl)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11828239
7-[4-[18-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]-18-oxooctadecanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 56933504
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 147870673
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 170438532) is 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CP(=O)(O)C(Cc1ccc(OC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1)P(=O)(O)O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RPKMTYVVWLLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O10P2/c1-42(36,37)24(43(38,39)40)12-16-2-6-18(7-3-16)41-27(35)30-10-8-29(9-11-30)23-14-22-19(13-21(23)28)25(32)20(26(33)34)15-31(22)17-4-5-17/h2-3,6-7,13-15,17,24H,4-5,8-12H2,1H3,(H,33,34)(H,36,37)(H2,38,39,40).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 637.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 170438532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).