9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene

C20H13NO — CID 166001806

IUPAC9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene
SMILESCOc1ccc2ccnc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C20H13NO/c1-22-16-9-8-13-10-11-21-20-15-7-3-5-12-4-2-6-14(17(12)15)19(16)18(13)20/h2-11H,1H3
InChIKeyWTPSUIIREFKHAR-UHFFFAOYSA-N
MW283.33 g/mol
LogP5.14
Rot. Bonds1

About 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene

9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene (PubChem CID 166001806) has the molecular formula C20H13NO and a molecular weight of 283.33 g/mol. Its IUPAC name is 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene.

Molecular Properties

Compound Name9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene
PubChem CID166001806
Molecular FormulaC20H13NO
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene
SMILESCOc1ccc2ccnc3c4cccc5cccc(c1c23)c54
InChIInChI=1S/C20H13NO/c1-22-16-9-8-13-10-11-21-20-15-7-3-5-12-4-2-6-14(17(12)15)19(16)18(13)20/h2-11H,1H3
InChIKeyWTPSUIIREFKHAR-UHFFFAOYSA-N
XLogP5.14
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.33
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene?
The IUPAC name of 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene (CID 166001806) is 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene.
What is the SMILES notation for 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene?
The canonical SMILES for 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene is COc1ccc2ccnc3c4cccc5cccc(c1c23)c54.
What is the InChIKey of 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene?
The InChIKey is WTPSUIIREFKHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO/c1-22-16-9-8-13-10-11-21-20-15-7-3-5-12-4-2-6-14(17(12)15)19(16)18(13)20/h2-11H,1H3.
What are the key properties of 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene?
9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene has a molecular weight of 283.33 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene is sourced from PubChem (CID 166001806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).