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

C18H17NO2 — CID 3039380

IUPACethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
SMILESCCOC(=O)N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)19-16-11-12-7-3-4-8-13(12)17(19)15-10-6-5-9-14(15)16/h3-10,16-17H,2,11H2,1H3
InChIKeyXHEJSHQBYPAPAD-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.85
Rot. Bonds1

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

ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate (PubChem CID 3039380) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
PubChem CID3039380
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate
SMILESCCOC(=O)N1C2Cc3ccccc3C1c1ccccc12
InChIInChI=1S/C18H17NO2/c1-2-21-18(20)19-16-11-12-7-3-4-8-13(12)17(19)15-10-6-5-9-14(15)16/h3-10,16-17H,2,11H2,1H3
InChIKeyXHEJSHQBYPAPAD-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The IUPAC name of ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate (CID 3039380) is ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate.
What is the SMILES notation for ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The canonical SMILES for ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate is CCOC(=O)N1C2Cc3ccccc3C1c1ccccc12.
What is the InChIKey of ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
The InChIKey is XHEJSHQBYPAPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-21-18(20)19-16-11-12-7-3-4-8-13(12)17(19)15-10-6-5-9-14(15)16/h3-10,16-17H,2,11H2,1H3.
What are the key properties of ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate?
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-16-carboxylate is sourced from PubChem (CID 3039380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).