3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride

C13H16ClNO3 — CID 175798218

IUPAC3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride
SMILESCl.c1c2c3c(c4c1OCO4)CCNCC3COC2
InChIInChI=1S/C13H15NO3.ClH/c1-2-14-4-9-6-15-5-8-3-11-13(17-7-16-11)10(1)12(8)9;/h3,9,14H,1-2,4-7H2;1H
InChIKeyOPPHTXWRNKLHKA-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.60
Rot. Bonds

About 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride

3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride (PubChem CID 175798218) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride.

Molecular Properties

Compound Name3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride
PubChem CID175798218
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride
SMILESCl.c1c2c3c(c4c1OCO4)CCNCC3COC2
InChIInChI=1S/C13H15NO3.ClH/c1-2-14-4-9-6-15-5-8-3-11-13(17-7-16-11)10(1)12(8)9;/h3,9,14H,1-2,4-7H2;1H
InChIKeyOPPHTXWRNKLHKA-UHFFFAOYSA-N
XLogP1.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride?
The IUPAC name of 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride (CID 175798218) is 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride.
What is the SMILES notation for 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride?
The canonical SMILES for 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride is Cl.c1c2c3c(c4c1OCO4)CCNCC3COC2.
What is the InChIKey of 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride?
The InChIKey is OPPHTXWRNKLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.ClH/c1-2-14-4-9-6-15-5-8-3-11-13(17-7-16-11)10(1)12(8)9;/h3,9,14H,1-2,4-7H2;1H.
What are the key properties of 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride?
3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,14-trioxa-7-azatetracyclo[8.6.1.05,17.011,15]heptadeca-1(16),10(17),11(15)-triene;hydrochloride is sourced from PubChem (CID 175798218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).