5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid

C15H19FN2O3 — CID 69407236

IUPAC5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCN1CCN(c2cc(F)c3c(c2)OC(C(=O)O)CC3)CC1
InChIInChI=1S/C15H19FN2O3/c1-17-4-6-18(7-5-17)10-8-12(16)11-2-3-13(15(19)20)21-14(11)9-10/h8-9,13H,2-7H2,1H3,(H,19,20)
InChIKeyKQECNNYHDNEBCF-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.36
Rot. Bonds2

About 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid

5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 69407236) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID69407236
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCN1CCN(c2cc(F)c3c(c2)OC(C(=O)O)CC3)CC1
InChIInChI=1S/C15H19FN2O3/c1-17-4-6-18(7-5-17)10-8-12(16)11-2-3-13(15(19)20)21-14(11)9-10/h8-9,13H,2-7H2,1H3,(H,19,20)
InChIKeyKQECNNYHDNEBCF-UHFFFAOYSA-N
XLogP1.36
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-[4-[2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetate
CID 145971788
6-Fluoro-8-(4-methylpiperazin-1-yl)chromane-2-carboxylic acid
CID 58896383
(+)-6-Fluoro-8-(4-methyl-piperazin-1-yl)-chroman-2-carboxylic acid methyl ester
CID 58896385
6-Methoxy-8-[4-(2,2,2-trifluoro-ethyl)-piperazin-1-yl]-chroman-2-carboxylic acid
CID 58896390
8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 68976101
Tert-butyl 1-(3-fluoro-5-phenylmethoxyphenyl)-4-hydroxypiperidine-4-carboxylate
CID 70140659
6-fluoro-8-piperazin-1-yl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 71192270
4-[3-tert-butyl-3-(3,5-difluorophenyl)-5-fluoro-2-oxo-4H-chromen-7-yl]piperazine-1-carboxylic acid
CID 141376619
(2S)-7-(diethylamino)-2-(trifluoromethyl)chromene-2-carboxylic acid
CID 150133437
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid
CID 153280169
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-isocyanophenoxy]propanoic acid
CID 153280174
2-[5-Isocyano-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 158787824

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 69407236) is 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid is CN1CCN(c2cc(F)c3c(c2)OC(C(=O)O)CC3)CC1.
What is the InChIKey of 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is KQECNNYHDNEBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-17-4-6-18(7-5-17)10-8-12(16)11-2-3-13(15(19)20)21-14(11)9-10/h8-9,13H,2-7H2,1H3,(H,19,20).
What are the key properties of 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 69407236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).