[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

C20H24N2O3 — CID 97284491

IUPAC[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@@H]1CCOc2ccccc2C1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H24N2O3/c23-20(17-7-13-25-19-6-2-1-4-16(19)14-17)22-10-8-21(9-11-22)15-18-5-3-12-24-18/h1-6,12,17H,7-11,13-15H2/t17-/m1/s1
InChIKeyYXSXTXDDTAIAJR-QGZVFWFLSA-N
MW340.42 g/mol
LogP2.57
Rot. Bonds3

About [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (PubChem CID 97284491) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
PubChem CID97284491
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@@H]1CCOc2ccccc2C1)N1CCN(Cc2ccco2)CC1
InChIInChI=1S/C20H24N2O3/c23-20(17-7-13-25-19-6-2-1-4-16(19)14-17)22-10-8-21(9-11-22)15-18-5-3-12-24-18/h1-6,12,17H,7-11,13-15H2/t17-/m1/s1
InChIKeyYXSXTXDDTAIAJR-QGZVFWFLSA-N
XLogP2.57
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone with MolForge

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Related Compounds

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97277467
[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
(4S)-N-[2-(furan-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
CID 97272787
[4-(furan-2-ylmethyl)piperazin-1-yl]-(2-methylpiperidin-4-yl)methanone
CID 106739296
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-1-(4-methylcyclohexyl)pyrrolidin-2-one
CID 86902965
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
[1-(furan-2-ylmethyl)pyrrolidin-2-yl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 71907517
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The IUPAC name of [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (CID 97284491) is [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.
What is the SMILES notation for [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The canonical SMILES for [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is O=C([C@@H]1CCOc2ccccc2C1)N1CCN(Cc2ccco2)CC1.
What is the InChIKey of [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The InChIKey is YXSXTXDDTAIAJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-20(17-7-13-25-19-6-2-1-4-16(19)14-17)22-10-8-21(9-11-22)15-18-5-3-12-24-18/h1-6,12,17H,7-11,13-15H2/t17-/m1/s1.
What are the key properties of [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone has a molecular weight of 340.42 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is sourced from PubChem (CID 97284491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).