7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C25H25FN4O5 — CID 155560234

IUPAC7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIInChI=1S/C25H25FN4O5/c26-20-11-18-21(30(17-5-6-17)13-19(23(18)31)25(34)35)12-22(20)29-9-7-28(8-10-29)14-27-16-3-1-15(2-4-16)24(32)33/h1-4,11-13,17,27H,5-10,14H2,(H,32,33)(H,34,35)
InChIKeyNOQSOALRRLCTPI-UHFFFAOYSA-N
MW480.50 g/mol
LogP3.06
Rot. Bonds7

About 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 155560234) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID155560234
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIInChI=1S/C25H25FN4O5/c26-20-11-18-21(30(17-5-6-17)13-19(23(18)31)25(34)35)12-22(20)29-9-7-28(8-10-29)14-27-16-3-1-15(2-4-16)24(32)33/h1-4,11-13,17,27H,5-10,14H2,(H,32,33)(H,34,35)
InChIKeyNOQSOALRRLCTPI-UHFFFAOYSA-N
XLogP3.06
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 155560234) is 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1ccc(NCN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1.
What is the InChIKey of 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is NOQSOALRRLCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c26-20-11-18-21(30(17-5-6-17)13-19(23(18)31)25(34)35)12-22(20)29-9-7-28(8-10-29)14-27-16-3-1-15(2-4-16)24(32)33/h1-4,11-13,17,27H,5-10,14H2,(H,32,33)(H,34,35).
What are the key properties of 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 480.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-carboxyanilino)methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 155560234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).