3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene

C21H19N — CID 87390387

IUPAC3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene
SMILESC1=CC2=CC3CC=CC4CN5C=CCC6=CC(=C1)C2C(=C65)C34
InChIInChI=1S/C21H19N/c1-4-13-10-14-6-2-7-17-12-22-9-3-8-16-11-15(5-1)18(13)20(19(14)17)21(16)22/h1-5,7,9-11,14,17-19H,6,8,12H2
InChIKeyATNYZBWDCWBUPX-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.27
Rot. Bonds

About 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene

3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene (PubChem CID 87390387) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene.

Molecular Properties

Compound Name3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene
PubChem CID87390387
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene
SMILESC1=CC2=CC3CC=CC4CN5C=CCC6=CC(=C1)C2C(=C65)C34
InChIInChI=1S/C21H19N/c1-4-13-10-14-6-2-7-17-12-22-9-3-8-16-11-15(5-1)18(13)20(19(14)17)21(16)22/h1-5,7,9-11,14,17-19H,6,8,12H2
InChIKeyATNYZBWDCWBUPX-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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9-(trifluoromethyl)-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
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11-fluoro-2,3,4,4a,4b,5,6,8-octahydro-1H-naphtho[2,1-a]quinolizine
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Frequently Asked Questions

What is the IUPAC name of 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene?
The IUPAC name of 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene (CID 87390387) is 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene.
What is the SMILES notation for 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene?
The canonical SMILES for 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene is C1=CC2=CC3CC=CC4CN5C=CCC6=CC(=C1)C2C(=C65)C34.
What is the InChIKey of 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene?
The InChIKey is ATNYZBWDCWBUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-4-13-10-14-6-2-7-17-12-22-9-3-8-16-11-15(5-1)18(13)20(19(14)17)21(16)22/h1-5,7,9-11,14,17-19H,6,8,12H2.
What are the key properties of 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene?
3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene has a molecular weight of 285.39 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-1,4,7,9,11,13,17-heptaene is sourced from PubChem (CID 87390387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).