1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C26H25F2N3O5 — CID 41197704

IUPAC1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C26H25F2N3O5/c1-15(36-18-6-2-16(27)3-7-18)25(33)30-10-8-29(9-11-30)23-13-22-19(12-21(23)28)24(32)20(26(34)35)14-31(22)17-4-5-17/h2-3,6-7,12-15,17H,4-5,8-11H2,1H3,(H,34,35)/t15-/m1/s1
InChIKeyYIHGNEDPPYXPIP-OAHLLOKOSA-N
MW497.50 g/mol
LogP3.43
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 41197704) has the molecular formula C26H25F2N3O5 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID41197704
Molecular FormulaC26H25F2N3O5
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESC[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIInChI=1S/C26H25F2N3O5/c1-15(36-18-6-2-16(27)3-7-18)25(33)30-10-8-29(9-11-30)23-13-22-19(12-21(23)28)24(32)20(26(34)35)14-31(22)17-4-5-17/h2-3,6-7,12-15,17H,4-5,8-11H2,1H3,(H,34,35)/t15-/m1/s1
InChIKeyYIHGNEDPPYXPIP-OAHLLOKOSA-N
XLogP3.43
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-propylpentanoyl)piperazin-1-yl]quinoline-3-carboxylic acid
CID 71454798
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
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
1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 22277705
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
2-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enedioic acid
CID 54159411
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;propanoic acid
CID 174787606
1-cyclopropyl-6-fluoro-7-[4-[(E)-N'-(N'-methylcarbamimidoyl)carbamimidoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142119036
1-cyclopropyl-6-fluoro-7-[4-[4-[2-[hydroxy(methyl)phosphoryl]-2-phosphonoethyl]phenoxy]carbonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170438532
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;methanesulfonic acid
CID 46190771

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 41197704) is 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YIHGNEDPPYXPIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25F2N3O5/c1-15(36-18-6-2-16(27)3-7-18)25(33)30-10-8-29(9-11-30)23-13-22-19(12-21(23)28)24(32)20(26(34)35)14-31(22)17-4-5-17/h2-3,6-7,12-15,17H,4-5,8-11H2,1H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 41197704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).