6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

C26H24FN3O4 — CID 134603981

IUPAC6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCOc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc4ccccc4c3)c12
InChIInChI=1S/C26H24FN3O4/c1-34-25-22-19(13-21(27)23(25)29-10-8-28-9-11-29)24(31)20(26(32)33)15-30(22)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15,28H,8-11,14H2,1H3,(H,32,33)
InChIKeyGGSMTEFALNYUEY-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.46
Rot. Bonds5

About 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (PubChem CID 134603981) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
PubChem CID134603981
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
SMILESCOc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc4ccccc4c3)c12
InChIInChI=1S/C26H24FN3O4/c1-34-25-22-19(13-21(27)23(25)29-10-8-28-9-11-29)24(31)20(26(32)33)15-30(22)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15,28H,8-11,14H2,1H3,(H,32,33)
InChIKeyGGSMTEFALNYUEY-UHFFFAOYSA-N
XLogP3.46
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-fluoro-7-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-4-oxo-1-[(3-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603936
ethane;7-(3-ethylpyrrolidin-1-yl)-6-fluoro-8-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 142372728
7-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoro-8-methoxy-1-[[4-(4-methylphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 159638942
7-(1,4-diazepan-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 13422055
but-3-enal;1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 175125372
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-fluoro-8-methoxy-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 134814335
6,8-difluoro-4-oxo-7-piperazin-1-yl-1-tetradecylquinoline-3-carboxylic acid
CID 56696331
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
6-fluoro-8-methoxy-1-methyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14071848
6-chloro-5-fluoro-1-(naphthalen-2-ylmethyl)indole-3-carboxylic acid
CID 145438433
naphthalen-2-yl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 25228872
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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid (CID 134603981) is 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is COc1c(N2CCNCC2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc4ccccc4c3)c12.
What is the InChIKey of 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
The InChIKey is GGSMTEFALNYUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-34-25-22-19(13-21(27)23(25)29-10-8-28-9-11-29)24(31)20(26(32)33)15-30(22)14-16-6-7-17-4-2-3-5-18(17)12-16/h2-7,12-13,15,28H,8-11,14H2,1H3,(H,32,33).
What are the key properties of 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid?
6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid has a molecular weight of 461.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-methoxy-1-(naphthalen-2-ylmethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 134603981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).