1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C27H24FN3O6 — CID 141343153

IUPAC1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1O
InChIInChI=1S/C27H24FN3O6/c28-19-11-17-20(31(15-5-6-15)13-18(25(17)33)26(34)35)12-21(19)29-7-9-30(10-8-29)22-14-37-27(36)24(22)16-3-1-2-4-23(16)32/h1-4,11-13,15,32H,5-10,14H2,(H,34,35)
InChIKeyNDAHYYZBXJAHQS-UHFFFAOYSA-N
MW505.50 g/mol
LogP2.97
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 141343153) has the molecular formula C27H24FN3O6 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID141343153
Molecular FormulaC27H24FN3O6
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESO=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1O
InChIInChI=1S/C27H24FN3O6/c28-19-11-17-20(31(15-5-6-15)13-18(25(17)33)26(34)35)12-21(19)29-7-9-30(10-8-29)22-14-37-27(36)24(22)16-3-1-2-4-23(16)32/h1-4,11-13,15,32H,5-10,14H2,(H,34,35)
InChIKeyNDAHYYZBXJAHQS-UHFFFAOYSA-N
XLogP2.97
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-[(2,3-dioxoindol-1-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 6477187
1-cyclopropyl-6-fluoro-7-[4-[2-[[4-(4-methylphenyl)-5-oxo-2H-furan-3-yl]oxy]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 90683332
1-cyclopropyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 15724453
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
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
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-4-oxoquinoline-3-carboxylic acid
CID 67903157
1-cyclopropyl-7-[4-(4,6-diamino-1,3,5-triazin-2-yl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 44590310
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 141343153) is 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C1OCC(N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C1c1ccccc1O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NDAHYYZBXJAHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O6/c28-19-11-17-20(31(15-5-6-15)13-18(25(17)33)26(34)35)12-21(19)29-7-9-30(10-8-29)22-14-37-27(36)24(22)16-3-1-2-4-23(16)32/h1-4,11-13,15,32H,5-10,14H2,(H,34,35).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-[4-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 505.50 g/mol, XLogP of 2.97, 5 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-[4-(2-hydroxyphenyl)-5-oxo-2H-furan-3-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 141343153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).