9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C21H22N2O4 — CID 162805953

IUPAC9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCC2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C21H22N2O4/c24-20(15-26-13-16-6-2-1-3-7-16)22-11-10-18-14-27-21(25)23(18)19-9-5-4-8-17(19)12-22/h1-9,18H,10-15H2
InChIKeyCQMNIGZTGSQRHM-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.96
Rot. Bonds4

About 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 162805953) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID162805953
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESO=C(COCc1ccccc1)N1CCC2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C21H22N2O4/c24-20(15-26-13-16-6-2-1-3-7-16)22-11-10-18-14-27-21(25)23(18)19-9-5-4-8-17(19)12-22/h1-9,18H,10-15H2
InChIKeyCQMNIGZTGSQRHM-UHFFFAOYSA-N
XLogP2.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 162805953) is 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is O=C(COCc1ccccc1)N1CCC2COC(=O)N2c2ccccc2C1.
What is the InChIKey of 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is CQMNIGZTGSQRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-20(15-26-13-16-6-2-1-3-7-16)22-11-10-18-14-27-21(25)23(18)19-9-5-4-8-17(19)12-22/h1-9,18H,10-15H2.
What are the key properties of 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 162805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).