1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C23H30N2O4 — CID 70655775

IUPAC1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCC(C)=CCN1Cc2ccccc2N(CC(O)COCc2ccco2)CCC1=O
InChIInChI=1S/C23H30N2O4/c1-18(2)9-11-25-14-19-6-3-4-8-22(19)24(12-10-23(25)27)15-20(26)16-28-17-21-7-5-13-29-21/h3-9,13,20,26H,10-12,14-17H2,1-2H3
InChIKeyXWCJKSLDOYUVIM-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.36
Rot. Bonds8

About 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one

1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70655775) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70655775
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESCC(C)=CCN1Cc2ccccc2N(CC(O)COCc2ccco2)CCC1=O
InChIInChI=1S/C23H30N2O4/c1-18(2)9-11-25-14-19-6-3-4-8-22(19)24(12-10-23(25)27)15-20(26)16-28-17-21-7-5-13-29-21/h3-9,13,20,26H,10-12,14-17H2,1-2H3
InChIKeyXWCJKSLDOYUVIM-UHFFFAOYSA-N
XLogP3.36
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopentyl-1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786273
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-8-methoxy-5-propan-2-yl-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786232
(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100852297
5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656620
(2S)-1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 942774
1-(furan-2-ylmethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2771920
1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
5-(furan-2-ylmethyl)-1-(2-hydroxy-3-prop-2-enoxypropyl)-8-methoxy-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786320
1-[(2R)-2-[(2S)-1-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95316604
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362
ethyl 2-[1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-oxo-3,6-dihydro-2H-1,5-benzodiazocin-5-yl]acetate
CID 67151499
1-(furan-2-ylmethoxy)-3-spiro[2H-indole-3,4'-oxane]-1-ylpropan-2-ol
CID 126779410

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70655775) is 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is CC(C)=CCN1Cc2ccccc2N(CC(O)COCc2ccco2)CCC1=O.
What is the InChIKey of 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is XWCJKSLDOYUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-18(2)9-11-25-14-19-6-3-4-8-22(19)24(12-10-23(25)27)15-20(26)16-28-17-21-7-5-13-29-21/h3-9,13,20,26H,10-12,14-17H2,1-2H3.
What are the key properties of 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 398.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70655775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).