5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C25H26N4O4 — CID 68734894

IUPAC5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C25H26N4O4/c1-25(2,3)20-14-29(24(30)31)10-9-15-11-16(5-7-19(15)20)22-27-23(33-28-22)17-6-8-21(32-4)18(12-17)13-26/h5-8,11-12,20H,9-10,14H2,1-4H3,(H,30,31)
InChIKeyQTLNCWPWXNDWMJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.95
Rot. Bonds3

About 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 68734894) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID68734894
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N
InChIInChI=1S/C25H26N4O4/c1-25(2,3)20-14-29(24(30)31)10-9-15-11-16(5-7-19(15)20)22-27-23(33-28-22)17-6-8-21(32-4)18(12-17)13-26/h5-8,11-12,20H,9-10,14H2,1-4H3,(H,30,31)
InChIKeyQTLNCWPWXNDWMJ-UHFFFAOYSA-N
XLogP4.95
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 68734894) is 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is COc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(=O)O)CC4C(C)(C)C)no2)cc1C#N.
What is the InChIKey of 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is QTLNCWPWXNDWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-25(2,3)20-14-29(24(30)31)10-9-15-11-16(5-7-19(15)20)22-27-23(33-28-22)17-6-8-21(32-4)18(12-17)13-26/h5-8,11-12,20H,9-10,14H2,1-4H3,(H,30,31).
What are the key properties of 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 446.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-8-[5-(3-cyano-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 68734894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).