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

C24H18BrClFN3O2S — CID 98045369

IUPAC(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@@]12Oc3ccc(Br)cc3[C@@H](NC(=S)N1c1ccc(F)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClFN3O2S/c1-24-20(22(31)28-16-7-3-14(26)4-8-16)21(18-12-13(25)2-11-19(18)32-24)29-23(33)30(24)17-9-5-15(27)6-10-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)/t20-,21+,24-/m0/s1
InChIKeyACBFITCYRUOSIT-IMSXRSKXSA-N
MW546.85 g/mol
LogP6.04
Rot. Bonds3

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

(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045369) has the molecular formula C24H18BrClFN3O2S and a molecular weight of 546.85 g/mol. Its IUPAC name is (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045369
Molecular FormulaC24H18BrClFN3O2S
Molecular Weight546.85 g/mol
Exact Mass545.00
IUPAC Name(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@@]12Oc3ccc(Br)cc3[C@@H](NC(=S)N1c1ccc(F)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClFN3O2S/c1-24-20(22(31)28-16-7-3-14(26)4-8-16)21(18-12-13(25)2-11-19(18)32-24)29-23(33)30(24)17-9-5-15(27)6-10-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)/t20-,21+,24-/m0/s1
InChIKeyACBFITCYRUOSIT-IMSXRSKXSA-N
XLogP6.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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,9S,13R)-4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045375
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 4232907
(1R,9R,13S)-4-bromo-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 99735837
4-chloro-N-(4-chlorophenyl)-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 53489522
(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
(1S,9R,13R)-10-(3-bromophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 98045211
(1S,9S,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694270
N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 5158471
(1R,9R,13S)-N-(4-chlorophenyl)-10-(3-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
CID 92694271
(1R,9S,13S)-N-(4-chlorophenyl)-4,9-dimethyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 124748374
(1S,9R,13R)-N-(4-chlorophenyl)-9-methyl-4-nitro-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045427
(1S,9R,13S)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045244

Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045369) is (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is C[C@@]12Oc3ccc(Br)cc3[C@@H](NC(=S)N1c1ccc(F)cc1)[C@H]2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 ACBFITCYRUOSIT-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H18BrClFN3O2S/c1-24-20(22(31)28-16-7-3-14(26)4-8-16)21(18-12-13(25)2-11-19(18)32-24)29-23(33)30(24)17-9-5-15(27)6-10-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)/t20-,21+,24-/m0/s1.
What are the key properties of (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 546.85 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-4-bromo-N-(4-chlorophenyl)-10-(4-fluorophenyl)-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 98045369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).