10-[3-[3-[(4-chlorophenyl)methyl]-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

C25H25ClN4O4 — CID 128962965

IUPAC10-[3-[3-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C25H25ClN4O4/c1-25-14-18(17-5-2-3-6-19(17)33-25)22(23(27)31)24(32)30(25)12-4-7-21-28-20(29-34-21)13-15-8-10-16(26)11-9-15/h2-3,5-6,8-11,18,22H,4,7,12-14H2,1H3,(H2,27,31)
InChIKeyQDEADJCAJWFYHO-UHFFFAOYSA-N
MW480.95 g/mol
LogP3.47
Rot. Bonds7

About 10-[3-[3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 128962965) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 10-[3-[3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 CID128962965
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name10-[3-[3-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)no1
InChIInChI=1S/C25H25ClN4O4/c1-25-14-18(17-5-2-3-6-19(17)33-25)22(23(27)31)24(32)30(25)12-4-7-21-28-20(29-34-21)13-15-8-10-16(26)11-9-15/h2-3,5-6,8-11,18,22H,4,7,12-14H2,1H3,(H2,27,31)
InChIKeyQDEADJCAJWFYHO-UHFFFAOYSA-N
XLogP3.47
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 128962965) is 10-[3-[3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)no1.
What is the InChIKey of 10-[3-[3-[(4-chlorophenyl)methyl]-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 QDEADJCAJWFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-25-14-18(17-5-2-3-6-19(17)33-25)22(23(27)31)24(32)30(25)12-4-7-21-28-20(29-34-21)13-15-8-10-16(26)11-9-15/h2-3,5-6,8-11,18,22H,4,7,12-14H2,1H3,(H2,27,31).
What are the key properties of 10-[3-[3-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 480.95 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-[(4-chlorophenyl)methyl]-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 128962965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).