8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid

C21H18FN3O3 — CID 23120817

IUPAC8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
SMILESO=C1CN(Cc2c(-c3ccccc3)nc3c(F)cccc3c2C(=O)O)CCN1
InChIInChI=1S/C21H18FN3O3/c22-16-8-4-7-14-18(21(27)28)15(11-25-10-9-23-17(26)12-25)19(24-20(14)16)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,23,26)(H,27,28)
InChIKeyYSOMGXQTEVSRGG-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.67
Rot. Bonds4

About 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid

8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid (PubChem CID 23120817) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
PubChem CID23120817
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid
SMILESO=C1CN(Cc2c(-c3ccccc3)nc3c(F)cccc3c2C(=O)O)CCN1
InChIInChI=1S/C21H18FN3O3/c22-16-8-4-7-14-18(21(27)28)15(11-25-10-9-23-17(26)12-25)19(24-20(14)16)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,23,26)(H,27,28)
InChIKeyYSOMGXQTEVSRGG-UHFFFAOYSA-N
XLogP2.67
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The IUPAC name of 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid (CID 23120817) is 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid.
What is the SMILES notation for 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The canonical SMILES for 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid is O=C1CN(Cc2c(-c3ccccc3)nc3c(F)cccc3c2C(=O)O)CCN1.
What is the InChIKey of 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
The InChIKey is YSOMGXQTEVSRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-16-8-4-7-14-18(21(27)28)15(11-25-10-9-23-17(26)12-25)19(24-20(14)16)13-5-2-1-3-6-13/h1-8H,9-12H2,(H,23,26)(H,27,28).
What are the key properties of 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid?
8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid has a molecular weight of 379.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(3-oxopiperazin-1-yl)methyl]-2-phenylquinoline-4-carboxylic acid is sourced from PubChem (CID 23120817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).