6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one

C28H32N2O6 — CID 118580009

IUPAC6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one
SMILESCc1c([C@@H](O)CN2CCN(CC3COCCc4c3ccc3c4COC3=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-17-19(2-4-22-24(17)15-35-27(22)32)26(31)13-30-9-7-29(8-10-30)12-18-14-34-11-6-21-20(18)3-5-23-25(21)16-36-28(23)33/h2-5,18,26,31H,6-16H2,1H3/t18?,26-/m0/s1
InChIKeyJVUSXRFPMCDGMT-IHZSNKTASA-N
MW492.57 g/mol
LogP2.34
Rot. Bonds5

About 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one

6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one (PubChem CID 118580009) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one.

Molecular Properties

Compound Name6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one
PubChem CID118580009
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one
SMILESCc1c([C@@H](O)CN2CCN(CC3COCCc4c3ccc3c4COC3=O)CC2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O6/c1-17-19(2-4-22-24(17)15-35-27(22)32)26(31)13-30-9-7-29(8-10-30)12-18-14-34-11-6-21-20(18)3-5-23-25(21)16-36-28(23)33/h2-5,18,26,31H,6-16H2,1H3/t18?,26-/m0/s1
InChIKeyJVUSXRFPMCDGMT-IHZSNKTASA-N
XLogP2.34
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one?
The IUPAC name of 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one (CID 118580009) is 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one.
What is the SMILES notation for 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one?
The canonical SMILES for 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one is Cc1c([C@@H](O)CN2CCN(CC3COCCc4c3ccc3c4COC3=O)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one?
The InChIKey is JVUSXRFPMCDGMT-IHZSNKTASA-N. The full InChI is InChI=1S/C28H32N2O6/c1-17-19(2-4-22-24(17)15-35-27(22)32)26(31)13-30-9-7-29(8-10-30)12-18-14-34-11-6-21-20(18)3-5-23-25(21)16-36-28(23)33/h2-5,18,26,31H,6-16H2,1H3/t18?,26-/m0/s1.
What are the key properties of 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one?
6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one has a molecular weight of 492.57 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]methyl]-6,7,9,10-tetrahydro-1H-furo[3,4-g][3]benzoxepin-3-one is sourced from PubChem (CID 118580009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).