(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

C27H26BrN3O2S — CID 99947595

IUPAC(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
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc(Br)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C27H26BrN3O2S/c1-15-6-5-7-19(13-15)31-26(34)30-24-20-14-18(28)9-11-22(20)33-27(31,4)23(24)25(32)29-21-10-8-16(2)12-17(21)3/h5-14,23-24H,1-4H3,(H,29,32)(H,30,34)/t23-,24+,27+/m1/s1
InChIKeyZFZLEDNXMIVURC-DXBVXKBHSA-N
MW536.50 g/mol
LogP6.17
Rot. Bonds3

About (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

(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 (PubChem CID 99947595) has the molecular formula C27H26BrN3O2S and a molecular weight of 536.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99947595
Molecular FormulaC27H26BrN3O2S
Molecular Weight536.50 g/mol
Exact Mass535.09
IUPAC Name(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
SMILESCc1cccc(N2C(=S)N[C@H]3c4cc(Br)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C27H26BrN3O2S/c1-15-6-5-7-19(13-15)31-26(34)30-24-20-14-18(28)9-11-22(20)33-27(31,4)23(24)25(32)29-21-10-8-16(2)12-17(21)3/h5-14,23-24H,1-4H3,(H,29,32)(H,30,34)/t23-,24+,27+/m1/s1
InChIKeyZFZLEDNXMIVURC-DXBVXKBHSA-N
XLogP6.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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-(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
(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
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,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
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
(1R,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045545
(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
(1S,9S,13S)-10-(3-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92958743
(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
(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
(1R,9S,13R)-N-(2,4-dimethylphenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045542

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(N2C(=S)N[C@H]3c4cc(Br)ccc4O[C@@]2(C)[C@H]3C(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of (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?
The InChIKey is ZFZLEDNXMIVURC-DXBVXKBHSA-N. The full InChI is InChI=1S/C27H26BrN3O2S/c1-15-6-5-7-19(13-15)31-26(34)30-24-20-14-18(28)9-11-22(20)33-27(31,4)23(24)25(32)29-21-10-8-16(2)12-17(21)3/h5-14,23-24H,1-4H3,(H,29,32)(H,30,34)/t23-,24+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.50 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99947595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).