12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

C17H13NO3 — CID 134391780

IUPAC12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILESCOc1cc2c3cccc4ccc(=O)n(c2cc1OC)c43
InChIInChI=1S/C17H13NO3/c1-20-14-8-12-11-5-3-4-10-6-7-16(19)18(17(10)11)13(12)9-15(14)21-2/h3-9H,1-2H3
InChIKeyAUCPNEKPMQKXGX-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.06
Rot. Bonds2

About 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one

12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one (PubChem CID 134391780) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one.

Molecular Properties

Compound Name12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
PubChem CID134391780
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILESCOc1cc2c3cccc4ccc(=O)n(c2cc1OC)c43
InChIInChI=1S/C17H13NO3/c1-20-14-8-12-11-5-3-4-10-6-7-16(19)18(17(10)11)13(12)9-15(14)21-2/h3-9H,1-2H3
InChIKeyAUCPNEKPMQKXGX-UHFFFAOYSA-N
XLogP3.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The IUPAC name of 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one (CID 134391780) is 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one.
What is the SMILES notation for 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The canonical SMILES for 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one is COc1cc2c3cccc4ccc(=O)n(c2cc1OC)c43.
What is the InChIKey of 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
The InChIKey is AUCPNEKPMQKXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-20-14-8-12-11-5-3-4-10-6-7-16(19)18(17(10)11)13(12)9-15(14)21-2/h3-9H,1-2H3.
What are the key properties of 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one?
12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one has a molecular weight of 279.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-dimethoxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one is sourced from PubChem (CID 134391780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).