(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one

C17H22F3N3O2 — CID 23646449

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3N3O2/c1-2-15-17(25)22-4-3-5-23(15)16(24)8-11(21)6-10-7-13(19)14(20)9-12(10)18/h7,9,11,15H,2-6,8,21H2,1H3,(H,22,25)/t11-,15-/m1/s1
InChIKeyZBLIBRRMZUEFGT-IAQYHMDHSA-N
MW357.38 g/mol
LogP1.49
Rot. Bonds5

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one (PubChem CID 23646449) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one
PubChem CID23646449
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3N3O2/c1-2-15-17(25)22-4-3-5-23(15)16(24)8-11(21)6-10-7-13(19)14(20)9-12(10)18/h7,9,11,15H,2-6,8,21H2,1H3,(H,22,25)/t11-,15-/m1/s1
InChIKeyZBLIBRRMZUEFGT-IAQYHMDHSA-N
XLogP1.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one with MolForge

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Related Compounds

Lisdexamfetamine
CID 11597698
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Phenylalanylphenylalanylamide
CID 85169
(3R)-4-((3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-methyl-1,4-diazepan-2-one
CID 10450114
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
Leucyl-phenylalanine amide
CID 3082491
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
N-acetyl-phenylalanyl-glycine-nitrile
CID 11086036

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one (CID 23646449) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one is CC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one?
The InChIKey is ZBLIBRRMZUEFGT-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-2-15-17(25)22-4-3-5-23(15)16(24)8-11(21)6-10-7-13(19)14(20)9-12(10)18/h7,9,11,15H,2-6,8,21H2,1H3,(H,22,25)/t11-,15-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one has a molecular weight of 357.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-1,4-diazepan-2-one is sourced from PubChem (CID 23646449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).