10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C24H22ClFN4O4 — CID 127254643

IUPAC10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(-c2c(F)cccc2Cl)no1
InChIInChI=1S/C24H22ClFN4O4/c1-24-12-14(13-6-2-3-9-17(13)33-24)19(21(27)31)23(32)30(24)11-5-10-18-28-22(29-34-18)20-15(25)7-4-8-16(20)26/h2-4,6-9,14,19H,5,10-12H2,1H3,(H2,27,31)
InChIKeyRGWSBAKNPLQMGT-UHFFFAOYSA-N
MW484.92 g/mol
LogP3.69
Rot. Bonds6

About 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 127254643) has the molecular formula C24H22ClFN4O4 and a molecular weight of 484.92 g/mol. Its IUPAC name is 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID127254643
Molecular FormulaC24H22ClFN4O4
Molecular Weight484.92 g/mol
Exact Mass484.13
IUPAC Name10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESCC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(-c2c(F)cccc2Cl)no1
InChIInChI=1S/C24H22ClFN4O4/c1-24-12-14(13-6-2-3-9-17(13)33-24)19(21(27)31)23(32)30(24)11-5-10-18-28-22(29-34-18)20-15(25)7-4-8-16(20)26/h2-4,6-9,14,19H,5,10-12H2,1H3,(H2,27,31)
InChIKeyRGWSBAKNPLQMGT-UHFFFAOYSA-N
XLogP3.69
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 127254643) is 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is CC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCCc1nc(-c2c(F)cccc2Cl)no1.
What is the InChIKey of 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is RGWSBAKNPLQMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O4/c1-24-12-14(13-6-2-3-9-17(13)33-24)19(21(27)31)23(32)30(24)11-5-10-18-28-22(29-34-18)20-15(25)7-4-8-16(20)26/h2-4,6-9,14,19H,5,10-12H2,1H3,(H2,27,31).
What are the key properties of 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 484.92 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-(2-chloro-6-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 127254643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).