(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one

C17H22F3N3O2 — CID 23647123

IUPAC(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
SMILESC[C@@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H22F3N3O2/c1-9-7-22-17(25)10(2)23(8-9)16(24)5-12(21)3-11-4-14(19)15(20)6-13(11)18/h4,6,9-10,12H,3,5,7-8,21H2,1-2H3,(H,22,25)/t9-,10-,12-/m1/s1
InChIKeyUUSDPGHBRJBVTG-CKYFFXLPSA-N
MW357.38 g/mol
LogP1.35
Rot. Bonds4

About (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one

(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one (PubChem CID 23647123) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
PubChem CID23647123
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one
SMILESC[C@@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C17H22F3N3O2/c1-9-7-22-17(25)10(2)23(8-9)16(24)5-12(21)3-11-4-14(19)15(20)6-13(11)18/h4,6,9-10,12H,3,5,7-8,21H2,1-2H3,(H,22,25)/t9-,10-,12-/m1/s1
InChIKeyUUSDPGHBRJBVTG-CKYFFXLPSA-N
XLogP1.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 51.35
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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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one?
The IUPAC name of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one (CID 23647123) is (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one?
The canonical SMILES for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one is C[C@@H]1CNC(=O)[C@@H](C)N(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C1.
What is the InChIKey of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one?
The InChIKey is UUSDPGHBRJBVTG-CKYFFXLPSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-9-7-22-17(25)10(2)23(8-9)16(24)5-12(21)3-11-4-14(19)15(20)6-13(11)18/h4,6,9-10,12H,3,5,7-8,21H2,1-2H3,(H,22,25)/t9-,10-,12-/m1/s1.
What are the key properties of (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one?
(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one has a molecular weight of 357.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3,6-dimethyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).