12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one

C32H30N2O3 — CID 76531733

IUPAC12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one
SMILESCCC12CN(C(=O)c3ccccc3)C3CC1C(COC2=O)c1c3n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H30N2O3/c1-2-32-20-34(30(35)22-13-7-4-8-14-22)27-17-25(32)24(19-37-31(32)36)28-23-15-9-10-16-26(23)33(29(27)28)18-21-11-5-3-6-12-21/h3-16,24-25,27H,2,17-20H2,1H3
InChIKeyQJKZFFACRPUERF-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.94
Rot. Bonds4

About 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one

12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one (PubChem CID 76531733) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one.

Molecular Properties

Compound Name12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one
PubChem CID76531733
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one
SMILESCCC12CN(C(=O)c3ccccc3)C3CC1C(COC2=O)c1c3n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C32H30N2O3/c1-2-32-20-34(30(35)22-13-7-4-8-14-22)27-17-25(32)24(19-37-31(32)36)28-23-15-9-10-16-26(23)33(29(27)28)18-21-11-5-3-6-12-21/h3-16,24-25,27H,2,17-20H2,1H3
InChIKeyQJKZFFACRPUERF-UHFFFAOYSA-N
XLogP5.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one?
The IUPAC name of 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one (CID 76531733) is 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one.
What is the SMILES notation for 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one?
The canonical SMILES for 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one is CCC12CN(C(=O)c3ccccc3)C3CC1C(COC2=O)c1c3n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one?
The InChIKey is QJKZFFACRPUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-2-32-20-34(30(35)22-13-7-4-8-14-22)27-17-25(32)24(19-37-31(32)36)28-23-15-9-10-16-26(23)33(29(27)28)18-21-11-5-3-6-12-21/h3-16,24-25,27H,2,17-20H2,1H3.
What are the key properties of 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one?
12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one has a molecular weight of 490.60 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzoyl-9-benzyl-14-ethyl-16-oxa-9,12-diazapentacyclo[9.6.2.02,10.03,8.014,18]nonadeca-2(10),3,5,7-tetraen-15-one is sourced from PubChem (CID 76531733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).