(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one

C17H19F6N3O2 — CID 23647131

IUPAC(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N[C@@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F6N3O2/c1-8-16(28)25-14(17(21,22)23)2-3-26(8)15(27)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10,14H,2-4,6,24H2,1H3,(H,25,28)/t8-,10-,14-/m1/s1
InChIKeyRHGCBYSUEYSEIU-PJCOJXEDSA-N
MW411.35 g/mol
LogP2.03
Rot. Bonds4

About (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one

(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one (PubChem CID 23647131) has the molecular formula C17H19F6N3O2 and a molecular weight of 411.35 g/mol. Its IUPAC name is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one
PubChem CID23647131
Molecular FormulaC17H19F6N3O2
Molecular Weight411.35 g/mol
Exact Mass411.14
IUPAC Name(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N[C@@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F6N3O2/c1-8-16(28)25-14(17(21,22)23)2-3-26(8)15(27)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10,14H,2-4,6,24H2,1H3,(H,25,28)/t8-,10-,14-/m1/s1
InChIKeyRHGCBYSUEYSEIU-PJCOJXEDSA-N
XLogP2.03
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-tert-butyl-3-methyl-1,4-diazepan-2-one
CID 10318743
Ac-Phe-Phe-NH2
CID 11100291
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
CID 11210511
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,7-dimethyl-1,4-diazepan-2-one
CID 11417008
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 11475797
5-Methyl diazepanone 13b
CID 21045424

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one?
The IUPAC name of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one (CID 23647131) is (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one is C[C@@H]1C(=O)N[C@@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one?
The InChIKey is RHGCBYSUEYSEIU-PJCOJXEDSA-N. The full InChI is InChI=1S/C17H19F6N3O2/c1-8-16(28)25-14(17(21,22)23)2-3-26(8)15(27)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10,14H,2-4,6,24H2,1H3,(H,25,28)/t8-,10-,14-/m1/s1.
What are the key properties of (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one?
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one has a molecular weight of 411.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-7-(trifluoromethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 23647131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).