5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one

C16H15NO3 — CID 10588038

IUPAC5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one
SMILESO=c1c2cc3c(cc2c2c4n1CCC4CCC2)OCO3
InChIInChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h6-7,9H,1-5,8H2
InChIKeyOPSRTCABNWBEDL-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.55
Rot. Bonds

About 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one

5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one (PubChem CID 10588038) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one.

Molecular Properties

Compound Name5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one
PubChem CID10588038
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one
SMILESO=c1c2cc3c(cc2c2c4n1CCC4CCC2)OCO3
InChIInChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h6-7,9H,1-5,8H2
InChIKeyOPSRTCABNWBEDL-UHFFFAOYSA-N
XLogP2.55
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one?
The IUPAC name of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one (CID 10588038) is 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one.
What is the SMILES notation for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one?
The canonical SMILES for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one is O=c1c2cc3c(cc2c2c4n1CCC4CCC2)OCO3.
What is the InChIKey of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one?
The InChIKey is OPSRTCABNWBEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16-12-7-14-13(19-8-20-14)6-11(12)10-3-1-2-9-4-5-17(16)15(9)10/h6-7,9H,1-5,8H2.
What are the key properties of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one?
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one has a molecular weight of 269.30 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9-tetraen-11-one is sourced from PubChem (CID 10588038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).