5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C22H20N2O3 — CID 72545406

IUPAC5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1/C=N/c1ccccc1O)CCCN4CCC3
InChIInChI=1S/C22H20N2O3/c25-19-8-2-1-7-18(19)23-13-16-12-15-11-14-5-3-9-24-10-4-6-17(20(14)24)21(15)27-22(16)26/h1-2,7-8,11-13,25H,3-6,9-10H2/b23-13+
InChIKeyCULVBLCLBVVDSZ-YDZHTSKRSA-N
MW360.41 g/mol
LogP3.95
Rot. Bonds2

About 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 72545406) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID72545406
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1/C=N/c1ccccc1O)CCCN4CCC3
InChIInChI=1S/C22H20N2O3/c25-19-8-2-1-7-18(19)23-13-16-12-15-11-14-5-3-9-24-10-4-6-17(20(14)24)21(15)27-22(16)26/h1-2,7-8,11-13,25H,3-6,9-10H2/b23-13+
InChIKeyCULVBLCLBVVDSZ-YDZHTSKRSA-N
XLogP3.95
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-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 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 72545406) is 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is O=c1oc2c3c4c(cc2cc1/C=N/c1ccccc1O)CCCN4CCC3.
What is the InChIKey of 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is CULVBLCLBVVDSZ-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H20N2O3/c25-19-8-2-1-7-18(19)23-13-16-12-15-11-14-5-3-9-24-10-4-6-17(20(14)24)21(15)27-22(16)26/h1-2,7-8,11-13,25H,3-6,9-10H2/b23-13+.
What are the key properties of 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 360.41 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxyphenyl)iminomethyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 72545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).