5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

C20H18N2O2 — CID 14401283

IUPAC5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2nc1-c1ccccc1)CCCN4CCC3
InChIInChI=1S/C20H18N2O2/c23-20-17(13-6-2-1-3-7-13)21-16-12-14-8-4-10-22-11-5-9-15(18(14)22)19(16)24-20/h1-3,6-7,12H,4-5,8-11H2
InChIKeyLYGJRMXPRCHBFI-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.55
Rot. Bonds1

About 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one

5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 14401283) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID14401283
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESO=c1oc2c3c4c(cc2nc1-c1ccccc1)CCCN4CCC3
InChIInChI=1S/C20H18N2O2/c23-20-17(13-6-2-1-3-7-13)21-16-12-14-8-4-10-22-11-5-9-15(18(14)22)19(16)24-20/h1-3,6-7,12H,4-5,8-11H2
InChIKeyLYGJRMXPRCHBFI-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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 14401283) is 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is O=c1oc2c3c4c(cc2nc1-c1ccccc1)CCCN4CCC3.
What is the InChIKey of 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is LYGJRMXPRCHBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-20-17(13-6-2-1-3-7-13)21-16-12-14-8-4-10-22-11-5-9-15(18(14)22)19(16)24-20/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
5-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-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-phenyl-3-oxa-6,13-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 14401283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).