(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C18H17BrN2O2S — CID 98194644

IUPAC(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCSc1cccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C18H17BrN2O2S/c1-18-10-15(14-8-11(19)6-7-16(14)23-18)20-17(22)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyWRLKSMMVCFOQAH-MAUKXSAKSA-N
MW405.32 g/mol
LogP4.94
Rot. Bonds2

About (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98194644) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98194644
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCSc1cccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1
InChIInChI=1S/C18H17BrN2O2S/c1-18-10-15(14-8-11(19)6-7-16(14)23-18)20-17(22)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m0/s1
InChIKeyWRLKSMMVCFOQAH-MAUKXSAKSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

3-[(1R,9R)-4-bromo-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]benzoic acid
CID 7183416
4-bromo-10-(3,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18579298
10-(3-bromophenyl)-4-chloro-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430234
4-bromo-10-(3-bromophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 4084295
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)-4-bromo-10-(2,4-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51027955
(1S,9R)-4-bromo-10-(2,5-difluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 51028964
(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
(1S,9R)-4-bromo-10-(2,5-dimethylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98046400
10-(4-bromophenyl)-9-methyl-4-nitro-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 5060394
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
methyl 9-methyl-10-(3-methylsulfanylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 46369530

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98194644) is (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CSc1cccc(N2C(=O)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1.
What is the InChIKey of (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is WRLKSMMVCFOQAH-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-18-10-15(14-8-11(19)6-7-16(14)23-18)20-17(22)21(18)12-4-3-5-13(9-12)24-2/h3-9,15H,10H2,1-2H3,(H,20,22)/t15-,18+/m0/s1.
What are the key properties of (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 405.32 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-bromo-9-methyl-10-(3-methylsulfanylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98194644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).