(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride

C18H24ClNO — CID 70524205

IUPAC(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride
SMILESCN1CCC2=CC=CC/C2=C/OC2=CC=CCC2CC1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-19-12-10-15-6-2-3-8-17(15)14-20-18-9-5-4-7-16(18)11-13-19;/h2-6,9,14,16H,7-8,10-13H2,1H3;1H/b17-14-;
InChIKeyGQEQJIMMVOLMRY-SBBUSYCLSA-N
MW305.85 g/mol
LogP4.38
Rot. Bonds

About (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride

(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride (PubChem CID 70524205) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride.

Molecular Properties

Compound Name(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride
PubChem CID70524205
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride
SMILESCN1CCC2=CC=CC/C2=C/OC2=CC=CCC2CC1.Cl
InChIInChI=1S/C18H23NO.ClH/c1-19-12-10-15-6-2-3-8-17(15)14-20-18-9-5-4-7-16(18)11-13-19;/h2-6,9,14,16H,7-8,10-13H2,1H3;1H/b17-14-;
InChIKeyGQEQJIMMVOLMRY-SBBUSYCLSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride?
The IUPAC name of (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride (CID 70524205) is (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride.
What is the SMILES notation for (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride?
The canonical SMILES for (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride is CN1CCC2=CC=CC/C2=C/OC2=CC=CCC2CC1.Cl.
What is the InChIKey of (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride?
The InChIKey is GQEQJIMMVOLMRY-SBBUSYCLSA-N. The full InChI is InChI=1S/C18H23NO.ClH/c1-19-12-10-15-6-2-3-8-17(15)14-20-18-9-5-4-7-16(18)11-13-19;/h2-6,9,14,16H,7-8,10-13H2,1H3;1H/b17-14-;.
What are the key properties of (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride?
(3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride has a molecular weight of 305.85 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-12-methyl-2-oxa-12-azatricyclo[13.4.0.04,9]nonadeca-1(19),3,6,8,17-pentaene;hydrochloride is sourced from PubChem (CID 70524205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).