5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

C25H34BF3N4O4 — CID 149134540

IUPAC5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)no1
InChIInChI=1S/C25H34BF3N4O4/c1-22(2,3)21-31-19(32-35-21)20(34)30-18-10-11-33(14-25(27,28)29)13-15-12-16(8-9-17(15)18)26-36-23(4,5)24(6,7)37-26/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,30,34)/t18-/m1/s1
InChIKeyRDUSASFBNYTOIA-GOSISDBHSA-N
MW522.38 g/mol
LogP3.91
Rot. Bonds4

About 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 149134540) has the molecular formula C25H34BF3N4O4 and a molecular weight of 522.38 g/mol. Its IUPAC name is 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID149134540
Molecular FormulaC25H34BF3N4O4
Molecular Weight522.38 g/mol
Exact Mass522.26
IUPAC Name5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)(C)c1nc(C(=O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)no1
InChIInChI=1S/C25H34BF3N4O4/c1-22(2,3)21-31-19(32-35-21)20(34)30-18-10-11-33(14-25(27,28)29)13-15-12-16(8-9-17(15)18)26-36-23(4,5)24(6,7)37-26/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,30,34)/t18-/m1/s1
InChIKeyRDUSASFBNYTOIA-GOSISDBHSA-N
XLogP3.91
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide (CID 149134540) is 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is CC(C)(C)c1nc(C(=O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)no1.
What is the InChIKey of 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is RDUSASFBNYTOIA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34BF3N4O4/c1-22(2,3)21-31-19(32-35-21)20(34)30-18-10-11-33(14-25(27,28)29)13-15-12-16(8-9-17(15)18)26-36-23(4,5)24(6,7)37-26/h8-9,12,18H,10-11,13-14H2,1-7H3,(H,30,34)/t18-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 522.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(5R)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 149134540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).