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

C25H32N2O6 — CID 134786320

IUPAC5-(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
SMILESC=CCOCC(O)CN1CCC(=O)N(Cc2ccco2)Cc2c1ccc(OC)c2OCC=C
InChIInChI=1S/C25H32N2O6/c1-4-12-31-18-19(28)15-26-11-10-24(29)27(16-20-7-6-14-32-20)17-21-22(26)8-9-23(30-3)25(21)33-13-5-2/h4-9,14,19,28H,1-2,10-13,15-18H2,3H3
InChIKeyVXSFXCPKUPHZBX-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.16
Rot. Bonds12

About 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

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 (PubChem CID 134786320) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID134786320
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name5-(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
SMILESC=CCOCC(O)CN1CCC(=O)N(Cc2ccco2)Cc2c1ccc(OC)c2OCC=C
InChIInChI=1S/C25H32N2O6/c1-4-12-31-18-19(28)15-26-11-10-24(29)27(16-20-7-6-14-32-20)17-21-22(26)8-9-23(30-3)25(21)33-13-5-2/h4-9,14,19,28H,1-2,10-13,15-18H2,3H3
InChIKeyVXSFXCPKUPHZBX-UHFFFAOYSA-N
XLogP3.16
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.16
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOCC(O)CN1CCC(=O)N(Cc2ccco2)Cc2c1ccc(OC)c2OCC=C.
What is the InChIKey of 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?
The InChIKey is VXSFXCPKUPHZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-4-12-31-18-19(28)15-26-11-10-24(29)27(16-20-7-6-14-32-20)17-21-22(26)8-9-23(30-3)25(21)33-13-5-2/h4-9,14,19,28H,1-2,10-13,15-18H2,3H3.
What are the key properties of 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?
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 has a molecular weight of 456.54 g/mol, XLogP of 3.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134786320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).