1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C29H30F3N5O4 — CID 72544835

IUPAC1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccc(F)c(F)c5)CC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C29H30F3N5O4/c30-22-4-3-19(13-23(22)31)34-7-5-33(6-8-34)17-27(38)36-11-9-35(10-12-36)26-15-25-20(14-24(26)32)28(39)21(29(40)41)16-37(25)18-1-2-18/h3-4,13-16,18H,1-2,5-12,17H2,(H,40,41)
InChIKeyQYYJPRXAVDEACR-UHFFFAOYSA-N
MW569.58 g/mol
LogP2.92
Rot. Bonds6

About 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 72544835) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID72544835
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccc(F)c(F)c5)CC4)CC3)c(F)cc2c1=O
InChIInChI=1S/C29H30F3N5O4/c30-22-4-3-19(13-23(22)31)34-7-5-33(6-8-34)17-27(38)36-11-9-35(10-12-36)26-15-25-20(14-24(26)32)28(39)21(29(40)41)16-37(25)18-1-2-18/h3-4,13-16,18H,1-2,5-12,17H2,(H,40,41)
InChIKeyQYYJPRXAVDEACR-UHFFFAOYSA-N
XLogP2.92
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544157
7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544609
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-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-7-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 13326831
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
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
1-cyclopropyl-6-fluoro-7-[4-[2-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)acetyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 170897938
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 72544835) is 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=O)CN4CCN(c5ccc(F)c(F)c5)CC4)CC3)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is QYYJPRXAVDEACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c30-22-4-3-19(13-23(22)31)34-7-5-33(6-8-34)17-27(38)36-11-9-35(10-12-36)26-15-25-20(14-24(26)32)28(39)21(29(40)41)16-37(25)18-1-2-18/h3-4,13-16,18H,1-2,5-12,17H2,(H,40,41).
What are the key properties of 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-7-[4-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 72544835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).