7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride

C22H24Cl2N2O2 — CID 22153474

IUPAC7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride
SMILESCN1CCc2c(Cl)ccc3oc(C(=O)N(C)CCc4ccccc4)c(c23)C1.Cl
InChIInChI=1S/C22H23ClN2O2.ClH/c1-24-12-11-16-18(23)8-9-19-20(16)17(14-24)21(27-19)22(26)25(2)13-10-15-6-4-3-5-7-15;/h3-9H,10-14H2,1-2H3;1H
InChIKeyPFYXMKDOBPFRKB-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.81
Rot. Bonds4

About 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride

7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride (PubChem CID 22153474) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride
PubChem CID22153474
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride
SMILESCN1CCc2c(Cl)ccc3oc(C(=O)N(C)CCc4ccccc4)c(c23)C1.Cl
InChIInChI=1S/C22H23ClN2O2.ClH/c1-24-12-11-16-18(23)8-9-19-20(16)17(14-24)21(27-19)22(26)25(2)13-10-15-6-4-3-5-7-15;/h3-9H,10-14H2,1-2H3;1H
InChIKeyPFYXMKDOBPFRKB-UHFFFAOYSA-N
XLogP4.81
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride?
The IUPAC name of 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride (CID 22153474) is 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride.
What is the SMILES notation for 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride?
The canonical SMILES for 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride is CN1CCc2c(Cl)ccc3oc(C(=O)N(C)CCc4ccccc4)c(c23)C1.Cl.
What is the InChIKey of 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride?
The InChIKey is PFYXMKDOBPFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2.ClH/c1-24-12-11-16-18(23)8-9-19-20(16)17(14-24)21(27-19)22(26)25(2)13-10-15-6-4-3-5-7-15;/h3-9H,10-14H2,1-2H3;1H.
What are the key properties of 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride?
7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride has a molecular weight of 419.35 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N,11-dimethyl-N-(2-phenylethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carboxamide;hydrochloride is sourced from PubChem (CID 22153474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).