(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C21H24N2O3S — CID 51506819

IUPAC(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3S/c1-4-25-18-7-5-6-16-17-12-21(2,26-19(16)18)23(20(27)22-17)13-14-8-10-15(24-3)11-9-14/h5-11,17H,4,12-13H2,1-3H3,(H,22,27)/t17-,21-/m1/s1
InChIKeyVMQQSURIROHROF-DYESRHJHSA-N
MW384.50 g/mol
LogP4.02
Rot. Bonds5

About (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 51506819) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID51506819
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1Cc1ccc(OC)cc1
InChIInChI=1S/C21H24N2O3S/c1-4-25-18-7-5-6-16-17-12-21(2,26-19(16)18)23(20(27)22-17)13-14-8-10-15(24-3)11-9-14/h5-11,17H,4,12-13H2,1-3H3,(H,22,27)/t17-,21-/m1/s1
InChIKeyVMQQSURIROHROF-DYESRHJHSA-N
XLogP4.02
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1R,9S)-6-ethoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98289744
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460520
(1S,9S)-10-(2-ethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 42585697
(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352645
(1S,9R)-6-methoxy-9-methyl-10-(2-phenylethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98177197
(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98289740
6-methoxy-9-methyl-10-propyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 106460289
6-chloro-10-(4-ethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369559
(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98289742
(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 11900872
6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4154151
(1S,9R)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98045850

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 51506819) is (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.
What is the SMILES notation for (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=S)N1Cc1ccc(OC)cc1.
What is the InChIKey of (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is VMQQSURIROHROF-DYESRHJHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-25-18-7-5-6-16-17-12-21(2,26-19(16)18)23(20(27)22-17)13-14-8-10-15(24-3)11-9-14/h5-11,17H,4,12-13H2,1-3H3,(H,22,27)/t17-,21-/m1/s1.
What are the key properties of (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 384.50 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-ethoxy-10-[(4-methoxyphenyl)methyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 51506819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).