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

C18H24F3N3O3 — CID 23647119

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(CCO)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3/c1-11-18(27)23(5-6-25)3-2-4-24(11)17(26)9-13(22)7-12-8-15(20)16(21)10-14(12)19/h8,10-11,13,25H,2-7,9,22H2,1H3/t11-,13-/m1/s1
InChIKeyHTSLDXVXLFGMNX-DGCLKSJQSA-N
MW387.40 g/mol
LogP0.81
Rot. Bonds6

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one (PubChem CID 23647119) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one
PubChem CID23647119
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(CCO)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O3/c1-11-18(27)23(5-6-25)3-2-4-24(11)17(26)9-13(22)7-12-8-15(20)16(21)10-14(12)19/h8,10-11,13,25H,2-7,9,22H2,1H3/t11-,13-/m1/s1
InChIKeyHTSLDXVXLFGMNX-DGCLKSJQSA-N
XLogP0.81
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one (CID 23647119) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)N(CCO)CCCN1C(=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]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one?
The InChIKey is HTSLDXVXLFGMNX-DGCLKSJQSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-11-18(27)23(5-6-25)3-2-4-24(11)17(26)9-13(22)7-12-8-15(20)16(21)10-14(12)19/h8,10-11,13,25H,2-7,9,22H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one has a molecular weight of 387.40 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-hydroxyethyl)-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).