5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one

C16H17NO3 — CID 12004086

IUPAC5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one
SMILESO=C1CCCC=C2CCN1Cc1cc3c(cc12)OCO3
InChIInChI=1S/C16H17NO3/c18-16-4-2-1-3-11-5-6-17(16)9-12-7-14-15(8-13(11)12)20-10-19-14/h3,7-8H,1-2,4-6,9-10H2
InChIKeyKGDUOXQOYLWCEY-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.71
Rot. Bonds

About 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one

5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one (PubChem CID 12004086) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one.

Molecular Properties

Compound Name5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one
PubChem CID12004086
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one
SMILESO=C1CCCC=C2CCN1Cc1cc3c(cc12)OCO3
InChIInChI=1S/C16H17NO3/c18-16-4-2-1-3-11-5-6-17(16)9-12-7-14-15(8-13(11)12)20-10-19-14/h3,7-8H,1-2,4-6,9-10H2
InChIKeyKGDUOXQOYLWCEY-UHFFFAOYSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one?
The IUPAC name of 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one (CID 12004086) is 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one.
What is the SMILES notation for 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one?
The canonical SMILES for 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one is O=C1CCCC=C2CCN1Cc1cc3c(cc12)OCO3.
What is the InChIKey of 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one?
The InChIKey is KGDUOXQOYLWCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-16-4-2-1-3-11-5-6-17(16)9-12-7-14-15(8-13(11)12)20-10-19-14/h3,7-8H,1-2,4-6,9-10H2.
What are the key properties of 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one?
5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one has a molecular weight of 271.32 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one is sourced from PubChem (CID 12004086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).