(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate

C21H19NO6 — CID 53497265

IUPAC(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate
SMILESCOc1ccc2c3c1c(=O)c1ccccc1n3CC(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C21H19NO6/c1-11(23)27-17-10-22-15-7-5-4-6-13(15)20(25)18-16(26-3)9-8-14(19(18)22)21(17)28-12(2)24/h4-9,17,21H,10H2,1-3H3
InChIKeyYRVXTFMOFVMVSE-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.71
Rot. Bonds3

About (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate

(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate (PubChem CID 53497265) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate.

Molecular Properties

Compound Name(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate
PubChem CID53497265
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate
SMILESCOc1ccc2c3c1c(=O)c1ccccc1n3CC(OC(C)=O)C2OC(C)=O
InChIInChI=1S/C21H19NO6/c1-11(23)27-17-10-22-15-7-5-4-6-13(15)20(25)18-16(26-3)9-8-14(19(18)22)21(17)28-12(2)24/h4-9,17,21H,10H2,1-3H3
InChIKeyYRVXTFMOFVMVSE-UHFFFAOYSA-N
XLogP2.71
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate?
The IUPAC name of (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate (CID 53497265) is (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate.
What is the SMILES notation for (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate?
The canonical SMILES for (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate is COc1ccc2c3c1c(=O)c1ccccc1n3CC(OC(C)=O)C2OC(C)=O.
What is the InChIKey of (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate?
The InChIKey is YRVXTFMOFVMVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-11(23)27-17-10-22-15-7-5-4-6-13(15)20(25)18-16(26-3)9-8-14(19(18)22)21(17)28-12(2)24/h4-9,17,21H,10H2,1-3H3.
What are the key properties of (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate?
(14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate has a molecular weight of 381.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14-acetyloxy-10-methoxy-8-oxo-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9,11,13(17)-hexaen-15-yl) acetate is sourced from PubChem (CID 53497265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).