16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide

C17H20BrNO2 — CID 70491784

IUPAC16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.OC1=C2C3=C(CC=CC3=CCC3=C2C(O)CCC3)CN1
InChIInChI=1S/C17H19NO2.BrH/c19-13-6-2-4-11-8-7-10-3-1-5-12-9-18-17(20)16(14(10)12)15(11)13;/h1,3,7,13,18-20H,2,4-6,8-9H2;1H
InChIKeyZXUHPFSEKOCYJV-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.37
Rot. Bonds

About 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide

16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide (PubChem CID 70491784) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide.

Molecular Properties

Compound Name16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
PubChem CID70491784
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide
SMILESBr.OC1=C2C3=C(CC=CC3=CCC3=C2C(O)CCC3)CN1
InChIInChI=1S/C17H19NO2.BrH/c19-13-6-2-4-11-8-7-10-3-1-5-12-9-18-17(20)16(14(10)12)15(11)13;/h1,3,7,13,18-20H,2,4-6,8-9H2;1H
InChIKeyZXUHPFSEKOCYJV-UHFFFAOYSA-N
XLogP3.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The IUPAC name of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide (CID 70491784) is 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide.
What is the SMILES notation for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The canonical SMILES for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide is Br.OC1=C2C3=C(CC=CC3=CCC3=C2C(O)CCC3)CN1.
What is the InChIKey of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
The InChIKey is ZXUHPFSEKOCYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2.BrH/c19-13-6-2-4-11-8-7-10-3-1-5-12-9-18-17(20)16(14(10)12)15(11)13;/h1,3,7,13,18-20H,2,4-6,8-9H2;1H.
What are the key properties of 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide?
16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide has a molecular weight of 350.26 g/mol, XLogP of 3.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),2(7),9,11,14(18)-pentaene-3,17-diol;hydrobromide is sourced from PubChem (CID 70491784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).