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

C19H24F3N3O2 — CID 23647122

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H24F3N3O2/c1-11-19(27)25(14-3-4-14)6-2-5-24(11)18(26)9-13(23)7-12-8-16(21)17(22)10-15(12)20/h8,10-11,13-14H,2-7,9,23H2,1H3/t11-,13-/m1/s1
InChIKeyYZURJWNBQSJQRE-DGCLKSJQSA-N
MW383.41 g/mol
LogP1.98
Rot. Bonds5

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

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one (PubChem CID 23647122) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
PubChem CID23647122
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)N(C2CC2)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H24F3N3O2/c1-11-19(27)25(14-3-4-14)6-2-5-24(11)18(26)9-13(23)7-12-8-16(21)17(22)10-15(12)20/h8,10-11,13-14H,2-7,9,23H2,1H3/t11-,13-/m1/s1
InChIKeyYZURJWNBQSJQRE-DGCLKSJQSA-N
XLogP1.98
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
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)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one (CID 23647122) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-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-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)N(C2CC2)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-cyclopropyl-3-methyl-1,4-diazepan-2-one?
The InChIKey is YZURJWNBQSJQRE-DGCLKSJQSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-11-19(27)25(14-3-4-14)6-2-5-24(11)18(26)9-13(23)7-12-8-16(21)17(22)10-15(12)20/h8,10-11,13-14H,2-7,9,23H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one has a molecular weight of 383.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 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]-1-cyclopropyl-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).