[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol

C19H24BrF3N4O2 — CID 155299286

IUPAC[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol
SMILESCC(C)(C)c1nc(C(O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(Br)ccc32)no1
InChIInChI=1S/C19H24BrF3N4O2/c1-18(2,3)17-25-15(26-29-17)16(28)24-14-6-7-27(10-19(21,22)23)9-11-8-12(20)4-5-13(11)14/h4-5,8,14,16,24,28H,6-7,9-10H2,1-3H3/t14-,16?/m1/s1
InChIKeyRELNAVUUFOVTAH-IURRXHLWSA-N
MW477.33 g/mol
LogP4.22
Rot. Bonds4

About [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol

[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol (PubChem CID 155299286) has the molecular formula C19H24BrF3N4O2 and a molecular weight of 477.33 g/mol. Its IUPAC name is [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol.

Molecular Properties

Compound Name[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol
PubChem CID155299286
Molecular FormulaC19H24BrF3N4O2
Molecular Weight477.33 g/mol
Exact Mass476.10
IUPAC Name[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol
SMILESCC(C)(C)c1nc(C(O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(Br)ccc32)no1
InChIInChI=1S/C19H24BrF3N4O2/c1-18(2,3)17-25-15(26-29-17)16(28)24-14-6-7-27(10-19(21,22)23)9-11-8-12(20)4-5-13(11)14/h4-5,8,14,16,24,28H,6-7,9-10H2,1-3H3/t14-,16?/m1/s1
InChIKeyRELNAVUUFOVTAH-IURRXHLWSA-N
XLogP4.22
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol?
The IUPAC name of [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol (CID 155299286) is [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol.
What is the SMILES notation for [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol?
The canonical SMILES for [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol is CC(C)(C)c1nc(C(O)N[C@@H]2CCN(CC(F)(F)F)Cc3cc(Br)ccc32)no1.
What is the InChIKey of [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol?
The InChIKey is RELNAVUUFOVTAH-IURRXHLWSA-N. The full InChI is InChI=1S/C19H24BrF3N4O2/c1-18(2,3)17-25-15(26-29-17)16(28)24-14-6-7-27(10-19(21,22)23)9-11-8-12(20)4-5-13(11)14/h4-5,8,14,16,24,28H,6-7,9-10H2,1-3H3/t14-,16?/m1/s1.
What are the key properties of [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol?
[[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol has a molecular weight of 477.33 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-8-bromo-2-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]-(5-tert-butyl-1,2,4-oxadiazol-3-yl)methanol is sourced from PubChem (CID 155299286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).