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

C16H20F3N3O2 — CID 21045424

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one
SMILESCC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O2/c1-9-2-3-21-15(23)8-22(9)16(24)6-11(20)4-10-5-13(18)14(19)7-12(10)17/h5,7,9,11H,2-4,6,8,20H2,1H3,(H,21,23)/t9?,11-/m1/s1
InChIKeyWDVOWOZFVGQRFP-HCCKASOXSA-N
MW343.35 g/mol
LogP1.10
Rot. Bonds4

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one (PubChem CID 21045424) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one
PubChem CID21045424
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one
SMILESCC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O2/c1-9-2-3-21-15(23)8-22(9)16(24)6-11(20)4-10-5-13(18)14(19)7-12(10)17/h5,7,9,11H,2-4,6,8,20H2,1H3,(H,21,23)/t9?,11-/m1/s1
InChIKeyWDVOWOZFVGQRFP-HCCKASOXSA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.10
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 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one (CID 21045424) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one is CC1CCNC(=O)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one?
The InChIKey is WDVOWOZFVGQRFP-HCCKASOXSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-9-2-3-21-15(23)8-22(9)16(24)6-11(20)4-10-5-13(18)14(19)7-12(10)17/h5,7,9,11H,2-4,6,8,20H2,1H3,(H,21,23)/t9?,11-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one has a molecular weight of 343.35 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-5-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 21045424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).