(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

C22H24F3N3O2 — CID 16739331

IUPAC(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
InChIKeyXXRHRPGYYNOBHO-QGZVFWFLSA-N
MW419.45 g/mol
LogP3.43
Rot. Bonds5

About (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 16739331) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID16739331
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
InChIKeyXXRHRPGYYNOBHO-QGZVFWFLSA-N
XLogP3.43
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.43
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)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 16739331) is (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is XXRHRPGYYNOBHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1.
What are the key properties of (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 419.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-(2-benzoyldiazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 16739331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).