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

C15H19F2N3O2 — CID 10403178

IUPAC4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C15H19F2N3O2/c16-11-2-3-13(17)10(6-11)7-12(18)8-15(22)20-5-1-4-19-14(21)9-20/h2-3,6,12H,1,4-5,7-9,18H2,(H,19,21)/t12-/m1/s1
InChIKeyFXAGTKQGYDVDSU-GFCCVEGCSA-N
MW311.33 g/mol
LogP0.57
Rot. Bonds4

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

4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one (PubChem CID 10403178) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
PubChem CID10403178
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)ccc1F
InChIInChI=1S/C15H19F2N3O2/c16-11-2-3-13(17)10(6-11)7-12(18)8-15(22)20-5-1-4-19-14(21)9-20/h2-3,6,12H,1,4-5,7-9,18H2,(H,19,21)/t12-/m1/s1
InChIKeyFXAGTKQGYDVDSU-GFCCVEGCSA-N
XLogP0.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carboxylic acid
CID 58622388
3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
CID 20628250
4-(3-aminobutanoyl)-1,4-diazepan-2-one
CID 65366461
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one;phosphoric acid
CID 71253039
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one
CID 10200270
(3R)-3-amino-4-(2,5-difluorophenyl)-1-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)butan-1-one
CID 23645938
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 44561118
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
3-fluoro-N-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]benzamide
CID 62895950
3-[[1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methyl-2,3,4,7-tetrahydroazepin-6-yl]imino]-N-tert-butyl-4,4,4-trifluorobutanamide
CID 142930491
4-(4-amino-3-methylbutanoyl)-1,4-diazepan-2-one
CID 81080784
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-ethenyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]butan-1-one;hydrochloride
CID 131738206

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one (CID 10403178) is 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one is N[C@@H](CC(=O)N1CCCNC(=O)C1)Cc1cc(F)ccc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one?
The InChIKey is FXAGTKQGYDVDSU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c16-11-2-3-13(17)10(6-11)7-12(18)8-15(22)20-5-1-4-19-14(21)9-20/h2-3,6,12H,1,4-5,7-9,18H2,(H,19,21)/t12-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one?
4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one has a molecular weight of 311.33 g/mol, XLogP of 0.57, 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-(2,5-difluorophenyl)butanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 10403178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).