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2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene

C23H21N — CID 162691751

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
SMILESc1ccc2c(c1)CCCc1cc3c(nc1-2)-c1ccccc1CCC3
InChIInChI=1S/C23H21N/c1-3-13-20-16(7-1)9-5-11-18-15-19-12-6-10-17-8-2-4-14-21(17)23(19)24-22(18)20/h1-4,7-8,13-15H,5-6,9-12H2
InChIKeyLYMWXWSOVIATJG-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.39
Rot. Bonds

About 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene

2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene (PubChem CID 162691751) has the molecular formula C23H21N and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene.

Molecular Properties

Compound Name2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
PubChem CID162691751
Molecular FormulaC23H21N
Molecular Weight311.43 g/mol
Exact Mass311.17
IUPAC Name2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene
SMILESc1ccc2c(c1)CCCc1cc3c(nc1-2)-c1ccccc1CCC3
InChIInChI=1S/C23H21N/c1-3-13-20-16(7-1)9-5-11-18-15-19-12-6-10-17-8-2-4-14-21(17)23(19)24-22(18)20/h1-4,7-8,13-15H,5-6,9-12H2
InChIKeyLYMWXWSOVIATJG-UHFFFAOYSA-N
XLogP5.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene?
The IUPAC name of 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene (CID 162691751) is 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene.
What is the SMILES notation for 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene?
The canonical SMILES for 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene is c1ccc2c(c1)CCCc1cc3c(nc1-2)-c1ccccc1CCC3.
What is the InChIKey of 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene?
The InChIKey is LYMWXWSOVIATJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N/c1-3-13-20-16(7-1)9-5-11-18-15-19-12-6-10-17-8-2-4-14-21(17)23(19)24-22(18)20/h1-4,7-8,13-15H,5-6,9-12H2.
What are the key properties of 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene?
2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene has a molecular weight of 311.43 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azapentacyclo[13.9.0.03,13.04,9.019,24]tetracosa-1,3(13),4,6,8,14,19,21,23-nonaene is sourced from PubChem (CID 162691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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