(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride

C16H21ClN2OS — CID 67326181

IUPAC(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride
SMILESCSC[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1.Cl
InChIInChI=1S/C16H20N2OS.ClH/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18;/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3;1H/t11-,14-,16-;/m1./s1
InChIKeyVLYDSCUSEMFWGV-GCAQHRBDSA-N
MW324.88 g/mol
LogP3.25
Rot. Bonds2

About (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride

(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride (PubChem CID 67326181) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride.

Molecular Properties

Compound Name(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride
PubChem CID67326181
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride
SMILESCSC[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1.Cl
InChIInChI=1S/C16H20N2OS.ClH/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18;/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3;1H/t11-,14-,16-;/m1./s1
InChIKeyVLYDSCUSEMFWGV-GCAQHRBDSA-N
XLogP3.25
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride?
The IUPAC name of (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride (CID 67326181) is (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride.
What is the SMILES notation for (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride?
The canonical SMILES for (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride is CSC[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2O1.Cl.
What is the InChIKey of (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride?
The InChIKey is VLYDSCUSEMFWGV-GCAQHRBDSA-N. The full InChI is InChI=1S/C16H20N2OS.ClH/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18;/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3;1H/t11-,14-,16-;/m1./s1.
What are the key properties of (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride?
(2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride has a molecular weight of 324.88 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,7R)-6-methyl-4-(methylsulfanylmethyl)-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),9,12,14-tetraene;hydrochloride is sourced from PubChem (CID 67326181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).