4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C20H15NO2 — CID 163572005

IUPAC4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Oc1cccc3c1N2c1cc(C)ccc1O3
InChIInChI=1S/C20H15NO2/c1-12-7-9-16-15(10-12)21-14-8-6-13(2)11-19(14)23-18-5-3-4-17(22-16)20(18)21/h3-11H,1-2H3
InChIKeyGAEFUWFPZRODKK-UHFFFAOYSA-N
MW301.35 g/mol
LogP5.98
Rot. Bonds

About 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 163572005) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID163572005
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCc1ccc2c(c1)Oc1cccc3c1N2c1cc(C)ccc1O3
InChIInChI=1S/C20H15NO2/c1-12-7-9-16-15(10-12)21-14-8-6-13(2)11-19(14)23-18-5-3-4-17(22-16)20(18)21/h3-11H,1-2H3
InChIKeyGAEFUWFPZRODKK-UHFFFAOYSA-N
XLogP5.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.35
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 163572005) is 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Cc1ccc2c(c1)Oc1cccc3c1N2c1cc(C)ccc1O3.
What is the InChIKey of 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is GAEFUWFPZRODKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-12-7-9-16-15(10-12)21-14-8-6-13(2)11-19(14)23-18-5-3-4-17(22-16)20(18)21/h3-11H,1-2H3.
What are the key properties of 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 301.35 g/mol, XLogP of 5.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-dimethyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 163572005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).