4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one

C19H17NO5 — CID 11163579

IUPAC4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one
SMILESCOc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C3=O
InChIInChI=1S/C19H17NO5/c1-20-12-9-10-5-7-14(23-3)18(24-4)16(10)25-17-13(22-2)8-6-11(15(12)17)19(20)21/h5-9H,1-4H3
InChIKeyPKYPYBIJEGBNLX-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.40
Rot. Bonds3

About 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one

4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one (PubChem CID 11163579) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one.

Molecular Properties

Compound Name4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one
PubChem CID11163579
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one
SMILESCOc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C3=O
InChIInChI=1S/C19H17NO5/c1-20-12-9-10-5-7-14(23-3)18(24-4)16(10)25-17-13(22-2)8-6-11(15(12)17)19(20)21/h5-9H,1-4H3
InChIKeyPKYPYBIJEGBNLX-UHFFFAOYSA-N
XLogP3.40
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one?
The IUPAC name of 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one (CID 11163579) is 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one.
What is the SMILES notation for 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one?
The canonical SMILES for 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one is COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(=C2)N(C)C3=O.
What is the InChIKey of 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one?
The InChIKey is PKYPYBIJEGBNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-20-12-9-10-5-7-14(23-3)18(24-4)16(10)25-17-13(22-2)8-6-11(15(12)17)19(20)21/h5-9H,1-4H3.
What are the key properties of 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one?
4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one has a molecular weight of 339.35 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,16-trimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,9,13(17),14-heptaen-12-one is sourced from PubChem (CID 11163579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).