(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate

C19H17NO4 — CID 53497120

IUPAC(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate
SMILESCOc1ccc2c3c1c(=O)c1ccccc1n3CCC2OC(C)=O
InChIInChI=1S/C19H17NO4/c1-11(21)24-15-9-10-20-14-6-4-3-5-12(14)19(22)17-16(23-2)8-7-13(15)18(17)20/h3-8,15H,9-10H2,1-2H3
InChIKeyNMWGBSGHROQHEM-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.17
Rot. Bonds2

About (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate

(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate (PubChem CID 53497120) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate.

Molecular Properties

Compound Name(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate
PubChem CID53497120
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate
SMILESCOc1ccc2c3c1c(=O)c1ccccc1n3CCC2OC(C)=O
InChIInChI=1S/C19H17NO4/c1-11(21)24-15-9-10-20-14-6-4-3-5-12(14)19(22)17-16(23-2)8-7-13(15)18(17)20/h3-8,15H,9-10H2,1-2H3
InChIKeyNMWGBSGHROQHEM-UHFFFAOYSA-N
XLogP3.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate?
The IUPAC name of (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate (CID 53497120) is (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate.
What is the SMILES notation for (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate?
The canonical SMILES for (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate is COc1ccc2c3c1c(=O)c1ccccc1n3CCC2OC(C)=O.
What is the InChIKey of (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate?
The InChIKey is NMWGBSGHROQHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-11(21)24-15-9-10-20-14-6-4-3-5-12(14)19(22)17-16(23-2)8-7-13(15)18(17)20/h3-8,15H,9-10H2,1-2H3.
What are the key properties of (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate?
(10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate has a molecular weight of 323.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-14-yl) acetate is sourced from PubChem (CID 53497120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).