(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

C19H18BrFN2O2S — CID 98289742

IUPAC(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
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2S/c1-3-24-16-6-4-5-12-14-10-19(2,25-17(12)16)23(18(26)22-14)15-8-7-11(20)9-13(15)21/h4-9,14H,3,10H2,1-2H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyAVSOXJMJTLGZCY-KUHUBIRLSA-N
MW437.33 g/mol
LogP4.92
Rot. Bonds3

About (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

(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 (PubChem CID 98289742) has the molecular formula C19H18BrFN2O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98289742
Molecular FormulaC19H18BrFN2O2S
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC Name(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
SMILESCCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2S/c1-3-24-16-6-4-5-12-14-10-19(2,25-17(12)16)23(18(26)22-14)15-8-7-11(20)9-13(15)21/h4-9,14H,3,10H2,1-2H3,(H,22,26)/t14-,19+/m1/s1
InChIKeyAVSOXJMJTLGZCY-KUHUBIRLSA-N
XLogP4.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,9S)-10-(4-bromo-2-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98197075
(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
(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
(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
(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
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
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
CID 134691243
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)cc1F.
What is the InChIKey of (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?
The InChIKey is AVSOXJMJTLGZCY-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S/c1-3-24-16-6-4-5-12-14-10-19(2,25-17(12)16)23(18(26)22-14)15-8-7-11(20)9-13(15)21/h4-9,14H,3,10H2,1-2H3,(H,22,26)/t14-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.33 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98289742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).