8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C18H11NO2 — CID 12989981

IUPAC8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C18H11NO2/c1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19/h1-11H
InChIKeyPBJGTRDPDFKVGZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP5.37
Rot. Bonds

About 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 12989981) has the molecular formula C18H11NO2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID12989981
Molecular FormulaC18H11NO2
Molecular Weight273.29 g/mol
Exact Mass273.08
IUPAC Name8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1ccc2c(c1)Oc1cccc3c1N2c1ccccc1O3
InChIInChI=1S/C18H11NO2/c1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19/h1-11H
InChIKeyPBJGTRDPDFKVGZ-UHFFFAOYSA-N
XLogP5.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.29
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 12989981) is 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc2c(c1)Oc1cccc3c1N2c1ccccc1O3.
What is the InChIKey of 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is PBJGTRDPDFKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO2/c1-3-8-14-12(6-1)19-13-7-2-4-9-15(13)21-17-11-5-10-16(20-14)18(17)19/h1-11H.
What are the key properties of 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 273.29 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 12989981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).