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

C20H18N2O2 — CID 87649566

IUPAC5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1-c1ccncc1)CCCN4CCC3
InChIInChI=1S/C20H18N2O2/c23-20-17(13-5-7-21-8-6-13)12-15-11-14-3-1-9-22-10-2-4-16(18(14)22)19(15)24-20/h5-8,11-12H,1-4,9-10H2
InChIKeyXIFDZIZJEQBPKH-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.55
Rot. Bonds1

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

5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 87649566) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID87649566
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2cc1-c1ccncc1)CCCN4CCC3
InChIInChI=1S/C20H18N2O2/c23-20-17(13-5-7-21-8-6-13)12-15-11-14-3-1-9-22-10-2-4-16(18(14)22)19(15)24-20/h5-8,11-12H,1-4,9-10H2
InChIKeyXIFDZIZJEQBPKH-UHFFFAOYSA-N
XLogP3.55
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 87649566) is 5-pyridin-4-yl-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-pyridin-4-yl-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-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is O=c1oc2c3c4c(cc2cc1-c1ccncc1)CCCN4CCC3.
What is the InChIKey of 5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is XIFDZIZJEQBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-20-17(13-5-7-21-8-6-13)12-15-11-14-3-1-9-22-10-2-4-16(18(14)22)19(15)24-20/h5-8,11-12H,1-4,9-10H2.
What are the key properties of 5-pyridin-4-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-pyridin-4-yl-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 318.38 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-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 87649566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).