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

C26H30BrN3O2S — CID 98197106

IUPAC(1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(C4CCCCC4)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1
InChIInChI=1S/C26H30BrN3O2S/c1-15-9-11-20(16(2)13-15)28-24(31)22-23-19-14-17(27)10-12-21(19)32-26(22,3)30(25(33)29-23)18-7-5-4-6-8-18/h9-14,18,22-23H,4-8H2,1-3H3,(H,28,31)(H,29,33)/t22-,23-,26-/m0/s1
InChIKeyCOORUAMBZSOGEZ-FXSPECFOSA-N
MW528.52 g/mol
LogP5.99
Rot. Bonds3

About (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98197106) has the molecular formula C26H30BrN3O2S and a molecular weight of 528.52 g/mol. Its IUPAC name is (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98197106
Molecular FormulaC26H30BrN3O2S
Molecular Weight528.52 g/mol
Exact Mass527.12
IUPAC Name(1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(C4CCCCC4)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1
InChIInChI=1S/C26H30BrN3O2S/c1-15-9-11-20(16(2)13-15)28-24(31)22-23-19-14-17(27)10-12-21(19)32-26(22,3)30(25(33)29-23)18-7-5-4-6-8-18/h9-14,18,22-23H,4-8H2,1-3H3,(H,28,31)(H,29,33)/t22-,23-,26-/m0/s1
InChIKeyCOORUAMBZSOGEZ-FXSPECFOSA-N
XLogP5.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-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

(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
(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
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
(1R,9S,13R)-10-(1,3-benzodioxol-5-ylmethyl)-4-bromo-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045824
10-(4-bromophenyl)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4250466
(1S,9R,13R)-4-chloro-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 98045814
N-(2,4-dimethylphenyl)-9,10-dimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5225054
(1S,9S,13R)-4-chloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 93191984
(1S,9S,13R)-4-chloro-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 92694169
(1R,9R,13R)-N-(2,4-dimethylphenyl)-4-methoxy-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 92694147
N-(2,4-dimethylphenyl)-4-methoxy-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 3592406
(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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98197106) is (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc(NC(=O)[C@@H]2[C@H]3NC(=S)N(C4CCCCC4)[C@@]2(C)Oc2ccc(Br)cc23)c(C)c1.
What is the InChIKey of (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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 COORUAMBZSOGEZ-FXSPECFOSA-N. The full InChI is InChI=1S/C26H30BrN3O2S/c1-15-9-11-20(16(2)13-15)28-24(31)22-23-19-14-17(27)10-12-21(19)32-26(22,3)30(25(33)29-23)18-7-5-4-6-8-18/h9-14,18,22-23H,4-8H2,1-3H3,(H,28,31)(H,29,33)/t22-,23-,26-/m0/s1.
What are the key properties of (1R,9S,13R)-4-bromo-10-cyclohexyl-N-(2,4-dimethylphenyl)-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-10-cyclohexyl-N-(2,4-dimethylphenyl)-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 528.52 g/mol, XLogP of 5.99, 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-10-cyclohexyl-N-(2,4-dimethylphenyl)-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 98197106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).