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

C22H22F5N3O2 — CID 10004149

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)C1Cc1cccc(F)c1F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F5N3O2/c23-15-4-1-3-12(21(15)27)9-19-22(32)29-5-2-6-30(19)20(31)10-14(28)7-13-8-17(25)18(26)11-16(13)24/h1,3-4,8,11,14,19H,2,5-7,9-10,28H2,(H,29,32)/t14-,19?/m1/s1
InChIKeyVFIWOYDQLRSDJB-MJTSIZKDSA-N
MW455.43 g/mol
LogP2.60
Rot. Bonds6

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one (PubChem CID 10004149) has the molecular formula C22H22F5N3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
PubChem CID10004149
Molecular FormulaC22H22F5N3O2
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one
SMILESN[C@@H](CC(=O)N1CCCNC(=O)C1Cc1cccc(F)c1F)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H22F5N3O2/c23-15-4-1-3-12(21(15)27)9-19-22(32)29-5-2-6-30(19)20(31)10-14(28)7-13-8-17(25)18(26)11-16(13)24/h1,3-4,8,11,14,19H,2,5-7,9-10,28H2,(H,29,32)/t14-,19?/m1/s1
InChIKeyVFIWOYDQLRSDJB-MJTSIZKDSA-N
XLogP2.60
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 52.60
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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Related Compounds

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 10454758
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(1,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 174627184
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butylsulfanylmethyl)piperazin-2-one;hydrochloride
CID 67427535
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[[ethyl(methyl)amino]methyl]piperazin-2-one
CID 25056003
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one
CID 25056009
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(morpholin-4-ylmethyl)piperazin-2-one;dihydrochloride
CID 67428726
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;butanedioic acid
CID 25056528
(3R)-4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(2,2-dimethylpropoxy)piperazin-2-one
CID 168720932
(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647128
4-[3-amino-4-(2,3,4-trifluorophenyl)butanoyl]-3-(propylaminomethyl)piperazin-2-one
CID 67354875
3-amino-1-(5-ethyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 76841115

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one (CID 10004149) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one is N[C@@H](CC(=O)N1CCCNC(=O)C1Cc1cccc(F)c1F)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is VFIWOYDQLRSDJB-MJTSIZKDSA-N. The full InChI is InChI=1S/C22H22F5N3O2/c23-15-4-1-3-12(21(15)27)9-19-22(32)29-5-2-6-30(19)20(31)10-14(28)7-13-8-17(25)18(26)11-16(13)24/h1,3-4,8,11,14,19H,2,5-7,9-10,28H2,(H,29,32)/t14-,19?/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 455.43 g/mol, XLogP of 2.60, 6 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]-3-[(2,3-difluorophenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 10004149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).