(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C16H20BrN3O2S — CID 98146204

IUPAC(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C16H20BrN3O2S/c1-4-20(5-2)14(21)12-13-10-8-9(17)6-7-11(10)22-16(12,3)19-15(23)18-13/h6-8,12-13H,4-5H2,1-3H3,(H2,18,19,23)/t12-,13-,16-/m0/s1
InChIKeyIQOGXBBPZPCQLA-XEZPLFJOSA-N
MW398.33 g/mol
LogP2.56
Rot. Bonds3

About (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98146204) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98146204
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC Name(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc(Br)cc12
InChIInChI=1S/C16H20BrN3O2S/c1-4-20(5-2)14(21)12-13-10-8-9(17)6-7-11(10)22-16(12,3)19-15(23)18-13/h6-8,12-13H,4-5H2,1-3H3,(H2,18,19,23)/t12-,13-,16-/m0/s1
InChIKeyIQOGXBBPZPCQLA-XEZPLFJOSA-N
XLogP2.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 3339497
(1R,9S,13R)-N-(2,4-dimethylphenyl)-4,9-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045682
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045165
(1R,9S,13R)-4-bromo-N,N,9-trimethyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98168937
(1S,9R,13R)-4-bromo-N-(2,4-dimethylphenyl)-10-ethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045828
ethyl (1R,9S,13S)-4-bromo-9-methyl-10-(2-phenylethyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045318
(1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735672
ethyl (1R,9S,13R)-4-bromo-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98045186
ethyl (1S,9S,13S)-4-bromo-10-(2-methoxyethyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 92694024
methyl (1R,9S,13R)-4-bromo-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
CID 98384042
methyl (1R,13S,17R)-13-methyl-15-sulfanylidene-12-oxa-14,16-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3,5,7,9-pentaene-17-carboxylate
CID 98146235
10-(3-bromophenyl)-N,N,4,9-tetramethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4056337

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98146204) is (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCN(CC)C(=O)[C@@H]1[C@H]2NC(=S)N[C@@]1(C)Oc1ccc(Br)cc12.
What is the InChIKey of (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is IQOGXBBPZPCQLA-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c1-4-20(5-2)14(21)12-13-10-8-9(17)6-7-11(10)22-16(12,3)19-15(23)18-13/h6-8,12-13H,4-5H2,1-3H3,(H2,18,19,23)/t12-,13-,16-/m0/s1.
What are the key properties of (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 398.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-4-bromo-N,N-diethyl-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98146204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).