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

C19H19FN2O2S — CID 51006971

IUPAC(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(F)cc23)cc1
InChIInChI=1S/C19H19FN2O2S/c1-3-23-14-7-5-13(6-8-14)22-18(25)21-16-11-19(22,2)24-17-9-4-12(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,25)/t16-,19+/m0/s1
InChIKeyRWXNRLJWWKQCPH-QFBILLFUSA-N
MW358.44 g/mol
LogP4.16
Rot. Bonds3

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

(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 51006971) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

Compound Name(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
PubChem CID51006971
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
SMILESCCOc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(F)cc23)cc1
InChIInChI=1S/C19H19FN2O2S/c1-3-23-14-7-5-13(6-8-14)22-18(25)21-16-11-19(22,2)24-17-9-4-12(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,25)/t16-,19+/m0/s1
InChIKeyRWXNRLJWWKQCPH-QFBILLFUSA-N
XLogP4.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione with MolForge

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Related Compounds

4-fluoro-9-methyl-10-phenyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 18591005
4-ethyl-10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 16956300
(1R,9S)-4-fluoro-9-methyl-10-(3-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98175504
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
4-fluoro-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369516
(1S,9R)-10-(4-ethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352916
4-fluoro-10-(2-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46506603
4-fluoro-9-methyl-10-(2-methylpropyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460634
10-(4-chlorophenyl)-4-ethyl-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 46369535
4-bromo-10-(4-tert-butylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 56727784
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
(1S,9S)-4-ethyl-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 9153639

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The IUPAC name of (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 51006971) is (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-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 (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The canonical SMILES for (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCOc1ccc(N2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(F)cc23)cc1.
What is the InChIKey of (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
The InChIKey is RWXNRLJWWKQCPH-QFBILLFUSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-3-23-14-7-5-13(6-8-14)22-18(25)21-16-11-19(22,2)24-17-9-4-12(20)10-15(16)17/h4-10,16H,3,11H2,1-2H3,(H,21,25)/t16-,19+/m0/s1.
What are the key properties of (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?
(1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-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 358.44 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-10-(4-ethoxyphenyl)-4-fluoro-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 51006971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).