(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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

C24H23ClN4O4 — CID 125431029

IUPAC(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C24H23ClN4O4/c1-24-13-17(16-5-2-3-6-18(16)32-24)20(21(26)30)23(31)29(24)12-4-7-19-27-22(28-33-19)14-8-10-15(25)11-9-14/h2-3,5-6,8-11,17,20H,4,7,12-13H2,1H3,(H2,26,30)/t17-,20-,24-/m0/s1
InChIKeyBEPQVNZISYTMDB-REIDKSKDSA-N
MW466.93 g/mol
LogP3.55
Rot. Bonds6

About (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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

(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 125431029) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 Name(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 CID125431029
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C24H23ClN4O4/c1-24-13-17(16-5-2-3-6-18(16)32-24)20(21(26)30)23(31)29(24)12-4-7-19-27-22(28-33-19)14-8-10-15(25)11-9-14/h2-3,5-6,8-11,17,20H,4,7,12-13H2,1H3,(H2,26,30)/t17-,20-,24-/m0/s1
InChIKeyBEPQVNZISYTMDB-REIDKSKDSA-N
XLogP3.55
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 125431029) is (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 BEPQVNZISYTMDB-REIDKSKDSA-N. The full InChI is InChI=1S/C24H23ClN4O4/c1-24-13-17(16-5-2-3-6-18(16)32-24)20(21(26)30)23(31)29(24)12-4-7-19-27-22(28-33-19)14-8-10-15(25)11-9-14/h2-3,5-6,8-11,17,20H,4,7,12-13H2,1H3,(H2,26,30)/t17-,20-,24-/m0/s1.
What are the key properties of (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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?
(1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 466.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-10-[3-[3-(4-chlorophenyl)-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 125431029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).