17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one

C17H13NO4 — CID 624508

IUPAC17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
SMILESCOc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
InChIInChI=1S/C17H13NO4/c1-20-10-4-9-2-3-18-16(9)12(5-10)11-6-14-15(22-8-21-14)7-13(11)17(18)19/h4-7H,2-3,8H2,1H3
InChIKeyJNRBVAXDZBMQSD-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.45
Rot. Bonds1

About 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one

17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one (PubChem CID 624508) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one.

Molecular Properties

Compound Name17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
PubChem CID624508
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one
SMILESCOc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4
InChIInChI=1S/C17H13NO4/c1-20-10-4-9-2-3-18-16(9)12(5-10)11-6-14-15(22-8-21-14)7-13(11)17(18)19/h4-7H,2-3,8H2,1H3
InChIKeyJNRBVAXDZBMQSD-UHFFFAOYSA-N
XLogP2.45
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The IUPAC name of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one (CID 624508) is 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one.
What is the SMILES notation for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The canonical SMILES for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one is COc1cc2c3c(c1)c1cc4c(cc1c(=O)n3CC2)OCO4.
What is the InChIKey of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
The InChIKey is JNRBVAXDZBMQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-20-10-4-9-2-3-18-16(9)12(5-10)11-6-14-15(22-8-21-14)7-13(11)17(18)19/h4-7H,2-3,8H2,1H3.
What are the key properties of 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one?
17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one has a molecular weight of 295.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(18),2,4(8),9,15(19),16-hexaen-11-one is sourced from PubChem (CID 624508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).