7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C26H25FN4O3 — CID 14947202

IUPAC7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#CCC1CN(Cc2ccccc2)CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C26H25FN4O3/c27-22-12-20-23(31(18-6-7-18)16-21(25(20)32)26(33)34)13-24(22)30-11-10-29(15-19(30)8-9-28)14-17-4-2-1-3-5-17/h1-5,12-13,16,18-19H,6-8,10-11,14-15H2,(H,33,34)
InChIKeyYGCZMMHBDGCCRI-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.78
Rot. Bonds6

About 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14947202) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID14947202
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESN#CCC1CN(Cc2ccccc2)CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1
InChIInChI=1S/C26H25FN4O3/c27-22-12-20-23(31(18-6-7-18)16-21(25(20)32)26(33)34)13-24(22)30-11-10-29(15-19(30)8-9-28)14-17-4-2-1-3-5-17/h1-5,12-13,16,18-19H,6-8,10-11,14-15H2,(H,33,34)
InChIKeyYGCZMMHBDGCCRI-UHFFFAOYSA-N
XLogP3.78
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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
1-cyclopropyl-7-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71451503
1-cyclopropyl-6-fluoro-7-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 10426868
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)azetidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 15670687
7-[4-[2-[4-(2-cyanophenyl)piperazin-1-yl]acetyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 72544609
2-(bromomethyl)naphthalene;1-cyclopropyl-6-fluoro-7-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 159844156
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-(2,4-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 70465872
1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
7-[3-(1-amino-2-cyanoethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 11361110
7-[4-[(2E)-2-(2-chlorophenyl)-2-methoxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 171348772

Frequently Asked Questions

What is the IUPAC name of 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 14947202) is 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#CCC1CN(Cc2ccccc2)CCN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1.
What is the InChIKey of 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is YGCZMMHBDGCCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c27-22-12-20-23(31(18-6-7-18)16-21(25(20)32)26(33)34)13-24(22)30-11-10-29(15-19(30)8-9-28)14-17-4-2-1-3-5-17/h1-5,12-13,16,18-19H,6-8,10-11,14-15H2,(H,33,34).
What are the key properties of 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 460.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-benzyl-2-(cyanomethyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14947202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).