4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

C18H15NO4 — CID 14526428

IUPAC4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIInChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20)
InChIKeyOQKGOEOSXXHWFQ-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.58
Rot. Bonds3

About 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one

4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (PubChem CID 14526428) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.

Molecular Properties

Compound Name4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
PubChem CID14526428
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
SMILESCOc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIInChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20)
InChIKeyOQKGOEOSXXHWFQ-UHFFFAOYSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The IUPAC name of 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one (CID 14526428) is 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one.
What is the SMILES notation for 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The canonical SMILES for 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3.
What is the InChIKey of 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
The InChIKey is OQKGOEOSXXHWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-10-5-4-9-6-13-15-12(18(20)19-13)8-14(22-2)17(23-3)16(15)11(9)7-10/h4-8H,1-3H3,(H,19,20).
What are the key properties of 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one?
4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one has a molecular weight of 309.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14,15-trimethoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one is sourced from PubChem (CID 14526428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).