7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one

C17H15NO3 — CID 21252815

IUPAC7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one
SMILESCOc1ccc2c(c1)c1cc(OC)cc3c1n2CCC3=O
InChIInChI=1S/C17H15NO3/c1-20-10-3-4-15-12(7-10)13-8-11(21-2)9-14-16(19)5-6-18(15)17(13)14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyIVWPYWJIKDDRSZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.40
Rot. Bonds2

About 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one

7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one (PubChem CID 21252815) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one.

Molecular Properties

Compound Name7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one
PubChem CID21252815
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one
SMILESCOc1ccc2c(c1)c1cc(OC)cc3c1n2CCC3=O
InChIInChI=1S/C17H15NO3/c1-20-10-3-4-15-12(7-10)13-8-11(21-2)9-14-16(19)5-6-18(15)17(13)14/h3-4,7-9H,5-6H2,1-2H3
InChIKeyIVWPYWJIKDDRSZ-UHFFFAOYSA-N
XLogP3.40
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one?
The IUPAC name of 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one (CID 21252815) is 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one.
What is the SMILES notation for 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one?
The canonical SMILES for 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one is COc1ccc2c(c1)c1cc(OC)cc3c1n2CCC3=O.
What is the InChIKey of 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one?
The InChIKey is IVWPYWJIKDDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-20-10-3-4-15-12(7-10)13-8-11(21-2)9-14-16(19)5-6-18(15)17(13)14/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one?
7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one has a molecular weight of 281.31 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15),11,13-hexaen-4-one is sourced from PubChem (CID 21252815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).