17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C21H15NO — CID 16741870

IUPAC17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCOc1ccc2cc3c4ccccc4c4ccccc4n3c2c1
InChIInChI=1S/C21H15NO/c1-23-15-11-10-14-12-21-18-8-3-2-6-16(18)17-7-4-5-9-19(17)22(21)20(14)13-15/h2-13H,1H3
InChIKeyCBAQTEVDWHKLRR-UHFFFAOYSA-N
MW297.36 g/mol
LogP5.41
Rot. Bonds1

About 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 16741870) has the molecular formula C21H15NO and a molecular weight of 297.36 g/mol. Its IUPAC name is 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
PubChem CID16741870
Molecular FormulaC21H15NO
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Name17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
SMILESCOc1ccc2cc3c4ccccc4c4ccccc4n3c2c1
InChIInChI=1S/C21H15NO/c1-23-15-11-10-14-12-21-18-8-3-2-6-16(18)17-7-4-5-9-19(17)22(21)20(14)13-15/h2-13H,1H3
InChIKeyCBAQTEVDWHKLRR-UHFFFAOYSA-N
XLogP5.41
TPSA13.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The IUPAC name of 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 16741870) is 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is COc1ccc2cc3c4ccccc4c4ccccc4n3c2c1.
What is the InChIKey of 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
The InChIKey is CBAQTEVDWHKLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO/c1-23-15-11-10-14-12-21-18-8-3-2-6-16(18)17-7-4-5-9-19(17)22(21)20(14)13-15/h2-13H,1H3.
What are the key properties of 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?
17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 297.36 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 16741870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).