12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene

C21H17N — CID 144909846

IUPAC12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene
SMILESC1=CC2=C(C=CC1)C1c3ccc4ccccc4c3NC1C=C2
InChIInChI=1S/C21H17N/c1-2-6-14-11-13-19-20(16(14)8-3-1)18-12-10-15-7-4-5-9-17(15)21(18)22-19/h2-13,19-20,22H,1H2
InChIKeyJPULZQZOPWVRJI-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.10
Rot. Bonds

About 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene

12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene (PubChem CID 144909846) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene.

Molecular Properties

Compound Name12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene
PubChem CID144909846
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene
SMILESC1=CC2=C(C=CC1)C1c3ccc4ccccc4c3NC1C=C2
InChIInChI=1S/C21H17N/c1-2-6-14-11-13-19-20(16(14)8-3-1)18-12-10-15-7-4-5-9-17(15)21(18)22-19/h2-13,19-20,22H,1H2
InChIKeyJPULZQZOPWVRJI-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene?
The IUPAC name of 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene (CID 144909846) is 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene.
What is the SMILES notation for 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene?
The canonical SMILES for 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene is C1=CC2=C(C=CC1)C1c3ccc4ccccc4c3NC1C=C2.
What is the InChIKey of 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene?
The InChIKey is JPULZQZOPWVRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-2-6-14-11-13-19-20(16(14)8-3-1)18-12-10-15-7-4-5-9-17(15)21(18)22-19/h2-13,19-20,22H,1H2.
What are the key properties of 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene?
12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene has a molecular weight of 283.37 g/mol, XLogP of 5.10, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azapentacyclo[11.9.0.02,11.05,10.016,22]docosa-2(11),3,5,7,9,14,16(22),17,20-nonaene is sourced from PubChem (CID 144909846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).