1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

C17H17N — CID 12552338

IUPAC1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCCC12NC(Cc3ccccc31)c1ccccc12
InChIInChI=1S/C17H17N/c1-2-17-14-9-5-3-7-12(14)11-16(18-17)13-8-4-6-10-15(13)17/h3-10,16,18H,2,11H2,1H3
InChIKeyPWOMGUJYIACTOZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.54
Rot. Bonds1

About 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene

1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (PubChem CID 12552338) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
PubChem CID12552338
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene
SMILESCCC12NC(Cc3ccccc31)c1ccccc12
InChIInChI=1S/C17H17N/c1-2-17-14-9-5-3-7-12(14)11-16(18-17)13-8-4-6-10-15(13)17/h3-10,16,18H,2,11H2,1H3
InChIKeyPWOMGUJYIACTOZ-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene (CID 12552338) is 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is CCC12NC(Cc3ccccc31)c1ccccc12.
What is the InChIKey of 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
The InChIKey is PWOMGUJYIACTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-2-17-14-9-5-3-7-12(14)11-16(18-17)13-8-4-6-10-15(13)17/h3-10,16,18H,2,11H2,1H3.
What are the key properties of 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene?
1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene has a molecular weight of 235.33 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 12552338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).