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

C25H34N2O6 — CID 134786232

IUPAC1-[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
SMILESC=CCOc1c(OC)ccc2c1CN(C(C)C)C(=O)CCN2CC(O)COCc1ccco1
InChIInChI=1S/C25H34N2O6/c1-5-12-33-25-21-15-27(18(2)3)24(29)10-11-26(22(21)8-9-23(25)30-4)14-19(28)16-31-17-20-7-6-13-32-20/h5-9,13,18-19,28H,1,10-12,14-17H2,2-4H3
InChIKeyLGPLACDQIYBXJU-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.38
Rot. Bonds11

About 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

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 (PubChem CID 134786232) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID134786232
Molecular FormulaC25H34N2O6
Molecular Weight458.56 g/mol
Exact Mass458.24
IUPAC Name1-[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
SMILESC=CCOc1c(OC)ccc2c1CN(C(C)C)C(=O)CCN2CC(O)COCc1ccco1
InChIInChI=1S/C25H34N2O6/c1-5-12-33-25-21-15-27(18(2)3)24(29)10-11-26(22(21)8-9-23(25)30-4)14-19(28)16-31-17-20-7-6-13-32-20/h5-9,13,18-19,28H,1,10-12,14-17H2,2-4H3
InChIKeyLGPLACDQIYBXJU-UHFFFAOYSA-N
XLogP3.38
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786327
1-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-5-(3-methylbut-2-enyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655775
(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
N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 92989372
1-(furan-2-ylmethoxy)-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 111116661
(2R)-1-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-(furan-2-ylmethoxy)propan-2-ol
CID 100841540
1-[(2R)-2-[(2S)-1-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95316604
(3S)-2-[(2R)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 100852297
(2S)-1-(furan-2-ylmethoxy)-3-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]propan-2-ol
CID 124778946

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1c(OC)ccc2c1CN(C(C)C)C(=O)CCN2CC(O)COCc1ccco1.
What is the InChIKey of 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?
The InChIKey is LGPLACDQIYBXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6/c1-5-12-33-25-21-15-27(18(2)3)24(29)10-11-26(22(21)8-9-23(25)30-4)14-19(28)16-31-17-20-7-6-13-32-20/h5-9,13,18-19,28H,1,10-12,14-17H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 458.56 g/mol, XLogP of 3.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134786232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).