8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol

C17H17NO2 — CID 10061506

IUPAC8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
SMILESOc1cc2c3c(c1O)Cc1ccccc1C3CNCC2
InChIInChI=1S/C17H17NO2/c19-15-8-11-5-6-18-9-14-12-4-2-1-3-10(12)7-13(16(11)14)17(15)20/h1-4,8,14,18-20H,5-7,9H2
InChIKeyCDWCQDUQCKMBNF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.28
Rot. Bonds

About 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol

8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol (PubChem CID 10061506) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol.

Molecular Properties

Compound Name8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
PubChem CID10061506
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
SMILESOc1cc2c3c(c1O)Cc1ccccc1C3CNCC2
InChIInChI=1S/C17H17NO2/c19-15-8-11-5-6-18-9-14-12-4-2-1-3-10(12)7-13(16(11)14)17(15)20/h1-4,8,14,18-20H,5-7,9H2
InChIKeyCDWCQDUQCKMBNF-UHFFFAOYSA-N
XLogP2.28
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol?
The IUPAC name of 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol (CID 10061506) is 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol.
What is the SMILES notation for 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol?
The canonical SMILES for 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol is Oc1cc2c3c(c1O)Cc1ccccc1C3CNCC2.
What is the InChIKey of 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol?
The InChIKey is CDWCQDUQCKMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c19-15-8-11-5-6-18-9-14-12-4-2-1-3-10(12)7-13(16(11)14)17(15)20/h1-4,8,14,18-20H,5-7,9H2.
What are the key properties of 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol?
8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol has a molecular weight of 267.33 g/mol, XLogP of 2.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol is sourced from PubChem (CID 10061506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).