21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C22H17N — CID 20520657

IUPAC21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCCn1c2ccccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C22H17N/c1-2-23-20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23/h3-14H,2H2,1H3
InChIKeyORBMAYUFWIWGBN-UHFFFAOYSA-N
MW295.39 g/mol
LogP6.12
Rot. Bonds1

About 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 20520657) has the molecular formula C22H17N and a molecular weight of 295.39 g/mol. Its IUPAC name is 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
PubChem CID20520657
Molecular FormulaC22H17N
Molecular Weight295.39 g/mol
Exact Mass295.14
IUPAC Name21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
SMILESCCn1c2ccccc2c2c3ccccc3c3ccccc3c21
InChIInChI=1S/C22H17N/c1-2-23-20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23/h3-14H,2H2,1H3
InChIKeyORBMAYUFWIWGBN-UHFFFAOYSA-N
XLogP6.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The IUPAC name of 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 20520657) is 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.
What is the SMILES notation for 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The canonical SMILES for 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is CCn1c2ccccc2c2c3ccccc3c3ccccc3c21.
What is the InChIKey of 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
The InChIKey is ORBMAYUFWIWGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N/c1-2-23-20-14-8-7-13-19(20)21-17-11-5-3-9-15(17)16-10-4-6-12-18(16)22(21)23/h3-14H,2H2,1H3.
What are the key properties of 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?
21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 295.39 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 20520657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).