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

C18H24F3N3O2 — CID 23647125

IUPAC(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NC[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O2/c1-3-16-18(26)23-8-10(2)9-24(16)17(25)6-12(22)4-11-5-14(20)15(21)7-13(11)19/h5,7,10,12,16H,3-4,6,8-9,22H2,1-2H3,(H,23,26)/t10-,12+,16+/m0/s1
InChIKeyGTZPAVVEMVRYBF-KANYHAFZSA-N
MW371.40 g/mol
LogP1.74
Rot. Bonds5

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

(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one (PubChem CID 23647125) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one
PubChem CID23647125
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one
SMILESCC[C@@H]1C(=O)NC[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C18H24F3N3O2/c1-3-16-18(26)23-8-10(2)9-24(16)17(25)6-12(22)4-11-5-14(20)15(21)7-13(11)19/h5,7,10,12,16H,3-4,6,8-9,22H2,1-2H3,(H,23,26)/t10-,12+,16+/m0/s1
InChIKeyGTZPAVVEMVRYBF-KANYHAFZSA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.74
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,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one (CID 23647125) is (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one is CC[C@@H]1C(=O)NC[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one?
The InChIKey is GTZPAVVEMVRYBF-KANYHAFZSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-3-16-18(26)23-8-10(2)9-24(16)17(25)6-12(22)4-11-5-14(20)15(21)7-13(11)19/h5,7,10,12,16H,3-4,6,8-9,22H2,1-2H3,(H,23,26)/t10-,12+,16+/m0/s1.
What are the key properties of (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one?
(3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one has a molecular weight of 371.40 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethyl-6-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).