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

C18H21NO2 — CID 831331

IUPAC6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3
InChIKeyWWZVTLIQPPVZEL-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.62
Rot. Bonds1

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

6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (PubChem CID 831331) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.

Molecular Properties

Compound Name6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
PubChem CID831331
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one
SMILESCC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3
InChIKeyWWZVTLIQPPVZEL-UHFFFAOYSA-N
XLogP3.62
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The IUPAC name of 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one (CID 831331) is 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one.
What is the SMILES notation for 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The canonical SMILES for 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is CC(C)c1cc(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
The InChIKey is WWZVTLIQPPVZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(2)14-10-16(20)21-18-13-6-4-8-19-7-3-5-12(17(13)19)9-15(14)18/h9-11H,3-8H2,1-2H3.
What are the key properties of 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one?
6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one has a molecular weight of 283.37 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-4-one is sourced from PubChem (CID 831331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).