9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

C21H15N — CID 177485700

IUPAC9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)CCc1cnc2ccccc2c1-3
InChIInChI=1S/C21H15N/c1-2-6-17-14(5-1)9-10-15-11-12-16-13-22-19-8-4-3-7-18(19)21(16)20(15)17/h1-10,13H,11-12H2
InChIKeyNCUDDFJIPSQICJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP5.15
Rot. Bonds

About 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene

9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (PubChem CID 177485700) has the molecular formula C21H15N and a molecular weight of 281.36 g/mol. Its IUPAC name is 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.

Molecular Properties

Compound Name9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
PubChem CID177485700
Molecular FormulaC21H15N
Molecular Weight281.36 g/mol
Exact Mass281.12
IUPAC Name9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
SMILESc1ccc2c3c(ccc2c1)CCc1cnc2ccccc2c1-3
InChIInChI=1S/C21H15N/c1-2-6-17-14(5-1)9-10-15-11-12-16-13-22-19-8-4-3-7-18(19)21(16)20(15)17/h1-10,13H,11-12H2
InChIKeyNCUDDFJIPSQICJ-UHFFFAOYSA-N
XLogP5.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The IUPAC name of 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene (CID 177485700) is 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene.
What is the SMILES notation for 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The canonical SMILES for 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is c1ccc2c3c(ccc2c1)CCc1cnc2ccccc2c1-3.
What is the InChIKey of 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
The InChIKey is NCUDDFJIPSQICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N/c1-2-6-17-14(5-1)9-10-15-11-12-16-13-22-19-8-4-3-7-18(19)21(16)20(15)17/h1-10,13H,11-12H2.
What are the key properties of 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene?
9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene has a molecular weight of 281.36 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene is sourced from PubChem (CID 177485700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).