(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

C21H22BrN3O2S — CID 98168937

IUPAC(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
SMILESCc1ccccc1N1C(=S)N[C@H]2c3cc(Br)ccc3O[C@@]1(C)[C@@H]2C(=O)N(C)C
InChIInChI=1S/C21H22BrN3O2S/c1-12-7-5-6-8-15(12)25-20(28)23-18-14-11-13(22)9-10-16(14)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)/t17-,18-,21-/m0/s1
InChIKeyILBSFVKQPVLMLV-WFXMLNOXSA-N
MW460.40 g/mol
LogP4.01
Rot. Bonds2

About (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

(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 (PubChem CID 98168937) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98168937
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Name(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
SMILESCc1ccccc1N1C(=S)N[C@H]2c3cc(Br)ccc3O[C@@]1(C)[C@@H]2C(=O)N(C)C
InChIInChI=1S/C21H22BrN3O2S/c1-12-7-5-6-8-15(12)25-20(28)23-18-14-11-13(22)9-10-16(14)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)/t17-,18-,21-/m0/s1
InChIKeyILBSFVKQPVLMLV-WFXMLNOXSA-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 (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 with MolForge

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Related Compounds

(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
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
10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3423214
(1S,9R,13R)-4-methoxy-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98046545
(1R,9S,13S)-N,N,9-trimethyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98611756
N,N,9-trimethyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 3469371
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
4-bromo-N-(2,4-dimethylphenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4250472
N-(4-chlorophenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 53365219
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
(1S,9R,13R)-N-(4-methoxyphenyl)-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98046565
(1R,9S,13S)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99947595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccccc1N1C(=S)N[C@H]2c3cc(Br)ccc3O[C@@]1(C)[C@@H]2C(=O)N(C)C.
What is the InChIKey of (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?
The InChIKey is ILBSFVKQPVLMLV-WFXMLNOXSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-12-7-5-6-8-15(12)25-20(28)23-18-14-11-13(22)9-10-16(14)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)/t17-,18-,21-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 98168937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).