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

C24H19ClFN3O2S — CID 5158471

IUPACN-(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
SMILESCC12Oc3ccccc3C(NC(=S)N1c1cccc(F)c1)C2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClFN3O2S/c1-24-20(22(30)27-16-11-9-14(25)10-12-16)21(18-7-2-3-8-19(18)31-24)28-23(32)29(24)17-6-4-5-15(26)13-17/h2-13,20-21H,1H3,(H,27,30)(H,28,32)
InChIKeyKUKGLWXTURGBNR-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.28
Rot. Bonds3

About 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

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 (PubChem CID 5158471) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID5158471
Molecular FormulaC24H19ClFN3O2S
Molecular Weight467.95 g/mol
Exact Mass467.09
IUPAC NameN-(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
SMILESCC12Oc3ccccc3C(NC(=S)N1c1cccc(F)c1)C2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClFN3O2S/c1-24-20(22(30)27-16-11-9-14(25)10-12-16)21(18-7-2-3-8-19(18)31-24)28-23(32)29(24)17-6-4-5-15(26)13-17/h2-13,20-21H,1H3,(H,27,30)(H,28,32)
InChIKeyKUKGLWXTURGBNR-UHFFFAOYSA-N
XLogP5.28
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12Oc3ccccc3C(NC(=S)N1c1cccc(F)c1)C2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is KUKGLWXTURGBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c1-24-20(22(30)27-16-11-9-14(25)10-12-16)21(18-7-2-3-8-19(18)31-24)28-23(32)29(24)17-6-4-5-15(26)13-17/h2-13,20-21H,1H3,(H,27,30)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 467.95 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5158471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).