12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C21H15NO — CID 162408981

IUPAC12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCOc1cccc2c3ccccc3c3cc4ccccc4n3c12
InChIInChI=1S/C21H15NO/c1-23-20-12-6-10-17-15-8-3-4-9-16(15)19-13-14-7-2-5-11-18(14)22(19)21(17)20/h2-13H,1H3
InChIKeyIGLFFKNHMBLIMH-UHFFFAOYSA-N
MW297.36 g/mol
LogP5.41
Rot. Bonds1

About 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 162408981) has the molecular formula C21H15NO and a molecular weight of 297.36 g/mol. Its IUPAC name is 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
PubChem CID162408981
Molecular FormulaC21H15NO
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Name12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
SMILESCOc1cccc2c3ccccc3c3cc4ccccc4n3c12
InChIInChI=1S/C21H15NO/c1-23-20-12-6-10-17-15-8-3-4-9-16(15)19-13-14-7-2-5-11-18(14)22(19)21(17)20/h2-13H,1H3
InChIKeyIGLFFKNHMBLIMH-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 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The IUPAC name of 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 162408981) is 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is COc1cccc2c3ccccc3c3cc4ccccc4n3c12.
What is the InChIKey of 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
The InChIKey is IGLFFKNHMBLIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO/c1-23-20-12-6-10-17-15-8-3-4-9-16(15)19-13-14-7-2-5-11-18(14)22(19)21(17)20/h2-13H,1H3.
What are the key properties of 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?
12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-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 12-methoxy-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 162408981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).