8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid

C15H19FN2O3 — CID 68976101

IUPAC8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCN1CCN(c2cccc3c2OC(C(=O)O)CC3)C(F)C1
InChIInChI=1S/C15H19FN2O3/c1-17-7-8-18(13(16)9-17)11-4-2-3-10-5-6-12(15(19)20)21-14(10)11/h2-4,12-13H,5-9H2,1H3,(H,19,20)
InChIKeyVZYHJDJUDIMQMI-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.51
Rot. Bonds2

About 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid

8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 68976101) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID68976101
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCN1CCN(c2cccc3c2OC(C(=O)O)CC3)C(F)C1
InChIInChI=1S/C15H19FN2O3/c1-17-7-8-18(13(16)9-17)11-4-2-3-10-5-6-12(15(19)20)21-14(10)11/h2-4,12-13H,5-9H2,1H3,(H,19,20)
InChIKeyVZYHJDJUDIMQMI-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid
CID 447458
Ragaglitazar
CID 128814
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenylbutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124680
(2-{2-[(S)-4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 11258935
(2-{2-[4-(7-Fluoro-heptyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 11351245
(2-{2-[(R)-4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 11373767
Methyl 2-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]acetate
CID 145971621
Ragaglitazar(racemate)
CID 4630913
3-[4-{3-(2-methyl-7-Fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazin-4-yl)propylamino}phenyl]-2-ethoxypropanoic acid
CID 10136668
3-[4-{3-(7-Fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazin-4-yl)propylamino}phenyl]-2-ethoxypropanoic acid
CID 10201121
(S)-3-[4-{3-(7-Fluoro-3,4-dihydro-2H-benzo[b][1,4]oxazin-4-yl)propylamino}phenyl]-2-ethoxypropanoic acid
CID 10201122

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 68976101) is 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid is CN1CCN(c2cccc3c2OC(C(=O)O)CC3)C(F)C1.
What is the InChIKey of 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is VZYHJDJUDIMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-17-7-8-18(13(16)9-17)11-4-2-3-10-5-6-12(15(19)20)21-14(10)11/h2-4,12-13H,5-9H2,1H3,(H,19,20).
What are the key properties of 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid?
8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 68976101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).