ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride

C25H28ClFN2O5 — CID 25131154

IUPACethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2.Cl
InChIInChI=1S/C25H27FN2O5.ClH/c1-3-31-25(30)24-14(2)22-19(29)10-15(11-21(22)32-24)13-28-8-6-16(7-9-28)23-18-5-4-17(26)12-20(18)33-27-23;/h4-5,12,15-16H,3,6-11,13H2,1-2H3;1H
InChIKeyWGKOZTZRIICHRS-UHFFFAOYSA-N
MW490.96 g/mol
LogP5.09
Rot. Bonds5

About ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride

ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride (PubChem CID 25131154) has the molecular formula C25H28ClFN2O5 and a molecular weight of 490.96 g/mol. Its IUPAC name is ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride
PubChem CID25131154
Molecular FormulaC25H28ClFN2O5
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Nameethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2.Cl
InChIInChI=1S/C25H27FN2O5.ClH/c1-3-31-25(30)24-14(2)22-19(29)10-15(11-21(22)32-24)13-28-8-6-16(7-9-28)23-18-5-4-17(26)12-20(18)33-27-23;/h4-5,12,15-16H,3,6-11,13H2,1-2H3;1H
InChIKeyWGKOZTZRIICHRS-UHFFFAOYSA-N
XLogP5.09
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 25130148
[4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 127042412
4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 127040486
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]-1,2-benzoxazole
CID 138038779
[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] N-methylcarbamate
CID 67071116
N-(4-chlorophenyl)-4-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]piperidine-1-carboxamide
CID 127040790
N-tert-butyl-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetamide
CID 155980716
3-ethyl-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentan-3-ol
CID 18467342
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
CID 71681211
7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
CID 71681363

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride (CID 25131154) is ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride is CCOC(=O)c1oc2c(c1C)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2.Cl.
What is the InChIKey of ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride?
The InChIKey is WGKOZTZRIICHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5.ClH/c1-3-31-25(30)24-14(2)22-19(29)10-15(11-21(22)32-24)13-28-8-6-16(7-9-28)23-18-5-4-17(26)12-20(18)33-27-23;/h4-5,12,15-16H,3,6-11,13H2,1-2H3;1H.
What are the key properties of ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride?
ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride has a molecular weight of 490.96 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate;hydrochloride is sourced from PubChem (CID 25131154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).