15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene

C21H17N — CID 90347049

IUPAC15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene
SMILESc1ccc(-c2c3c4c(cccc4n4cccc24)CCC3)cc1
InChIInChI=1S/C21H17N/c1-2-7-15(8-3-1)20-17-11-4-9-16-10-5-12-18(21(16)17)22-14-6-13-19(20)22/h1-3,5-8,10,12-14H,4,9,11H2
InChIKeyPMMNQUNRVNQYJK-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.25
Rot. Bonds1

About 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene

15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene (PubChem CID 90347049) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene.

Molecular Properties

Compound Name15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene
PubChem CID90347049
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene
SMILESc1ccc(-c2c3c4c(cccc4n4cccc24)CCC3)cc1
InChIInChI=1S/C21H17N/c1-2-7-15(8-3-1)20-17-11-4-9-16-10-5-12-18(21(16)17)22-14-6-13-19(20)22/h1-3,5-8,10,12-14H,4,9,11H2
InChIKeyPMMNQUNRVNQYJK-UHFFFAOYSA-N
XLogP5.25
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene?
The IUPAC name of 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene (CID 90347049) is 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene.
What is the SMILES notation for 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene?
The canonical SMILES for 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene is c1ccc(-c2c3c4c(cccc4n4cccc24)CCC3)cc1.
What is the InChIKey of 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene?
The InChIKey is PMMNQUNRVNQYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-2-7-15(8-3-1)20-17-11-4-9-16-10-5-12-18(21(16)17)22-14-6-13-19(20)22/h1-3,5-8,10,12-14H,4,9,11H2.
What are the key properties of 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene?
15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene has a molecular weight of 283.37 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-10-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5(16),6,8,11,13-hexaene is sourced from PubChem (CID 90347049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).