methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate

C16H21FN2O3 — CID 58896385

IUPACmethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(F)cc(N3CCN(C)CC3)c2O1
InChIInChI=1S/C16H21FN2O3/c1-18-5-7-19(8-6-18)13-10-12(17)9-11-3-4-14(16(20)21-2)22-15(11)13/h9-10,14H,3-8H2,1-2H3
InChIKeyFMCLMHOQTWHVRV-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.44
Rot. Bonds2

About methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate

methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 58896385) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID58896385
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Namemethyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCOC(=O)C1CCc2cc(F)cc(N3CCN(C)CC3)c2O1
InChIInChI=1S/C16H21FN2O3/c1-18-5-7-19(8-6-18)13-10-12(17)9-11-3-4-14(16(20)21-2)22-15(11)13/h9-10,14H,3-8H2,1-2H3
InChIKeyFMCLMHOQTWHVRV-UHFFFAOYSA-N
XLogP1.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate (CID 58896385) is methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate is COC(=O)C1CCc2cc(F)cc(N3CCN(C)CC3)c2O1.
What is the InChIKey of methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is FMCLMHOQTWHVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-18-5-7-19(8-6-18)13-10-12(17)9-11-3-4-14(16(20)21-2)22-15(11)13/h9-10,14H,3-8H2,1-2H3.
What are the key properties of methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate?
methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 308.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 58896385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).