5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

C22H25N3O5 — CID 70655752

IUPAC5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(CC1CC1)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C22H25N3O5/c1-3-12-29-21-16-14-24(13-15-4-5-15)20(26)9-11-25(17(16)6-7-18(21)28-2)22(27)19-8-10-23-30-19/h3,6-8,10,15H,1,4-5,9,11-14H2,2H3
InChIKeyXJQGOOPVUJNWPV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.04
Rot. Bonds7

About 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one

5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (PubChem CID 70655752) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
PubChem CID70655752
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one
SMILESC=CCOc1c(OC)ccc2c1CN(CC1CC1)C(=O)CCN2C(=O)c1ccno1
InChIInChI=1S/C22H25N3O5/c1-3-12-29-21-16-14-24(13-15-4-5-15)20(26)9-11-25(17(16)6-7-18(21)28-2)22(27)19-8-10-23-30-19/h3,6-8,10,15H,1,4-5,9,11-14H2,2H3
InChIKeyXJQGOOPVUJNWPV-UHFFFAOYSA-N
XLogP3.04
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The IUPAC name of 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one (CID 70655752) is 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The canonical SMILES for 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is C=CCOc1c(OC)ccc2c1CN(CC1CC1)C(=O)CCN2C(=O)c1ccno1.
What is the InChIKey of 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
The InChIKey is XJQGOOPVUJNWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-12-29-21-16-14-24(13-15-4-5-15)20(26)9-11-25(17(16)6-7-18(21)28-2)22(27)19-8-10-23-30-19/h3,6-8,10,15H,1,4-5,9,11-14H2,2H3.
What are the key properties of 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one?
5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one has a molecular weight of 411.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-8-methoxy-1-(1,2-oxazole-5-carbonyl)-7-prop-2-enoxy-3,6-dihydro-2H-1,5-benzodiazocin-4-one is sourced from PubChem (CID 70655752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).