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

C21H22BrN3O2S — CID 4056337

IUPAC10-(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
SMILESCc1ccc2c(c1)C1NC(=S)N(c3cccc(Br)c3)C(C)(O2)C1C(=O)N(C)C
InChIInChI=1S/C21H22BrN3O2S/c1-12-8-9-16-15(10-12)18-17(19(26)24(3)4)21(2,27-16)25(20(28)23-18)14-7-5-6-13(22)11-14/h5-11,17-18H,1-4H3,(H,23,28)
InChIKeySELYXRYSNQBWMP-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.01
Rot. Bonds2

About 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

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 (PubChem CID 4056337) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID4056337
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name10-(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
SMILESCc1ccc2c(c1)C1NC(=S)N(c3cccc(Br)c3)C(C)(O2)C1C(=O)N(C)C
InChIInChI=1S/C21H22BrN3O2S/c1-12-8-9-16-15(10-12)18-17(19(26)24(3)4)21(2,27-16)25(20(28)23-18)14-7-5-6-13(22)11-14/h5-11,17-18H,1-4H3,(H,23,28)
InChIKeySELYXRYSNQBWMP-UHFFFAOYSA-N
XLogP4.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C1NC(=S)N(c3cccc(Br)c3)C(C)(O2)C1C(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is SELYXRYSNQBWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-12-8-9-16-15(10-12)18-17(19(26)24(3)4)21(2,27-16)25(20(28)23-18)14-7-5-6-13(22)11-14/h5-11,17-18H,1-4H3,(H,23,28).
What are the key properties of 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?
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 has a molecular weight of 460.40 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4056337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).