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

C18H25F2N3O2 — CID 23647114

IUPAC(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIInChI=1S/C18H25F2N3O2/c1-3-22-7-4-8-23(12(2)18(22)25)17(24)11-15(21)10-13-9-14(19)5-6-16(13)20/h5-6,9,12,15H,3-4,7-8,10-11,21H2,1-2H3/t12-,15-/m1/s1
InChIKeyORHZFUVPJXFSDA-IUODEOHRSA-N
MW353.41 g/mol
LogP1.69
Rot. Bonds5

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

(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one (PubChem CID 23647114) has the molecular formula C18H25F2N3O2 and a molecular weight of 353.41 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one
PubChem CID23647114
Molecular FormulaC18H25F2N3O2
Molecular Weight353.41 g/mol
Exact Mass353.19
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one
SMILESCCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O
InChIInChI=1S/C18H25F2N3O2/c1-3-22-7-4-8-23(12(2)18(22)25)17(24)11-15(21)10-13-9-14(19)5-6-16(13)20/h5-6,9,12,15H,3-4,7-8,10-11,21H2,1-2H3/t12-,15-/m1/s1
InChIKeyORHZFUVPJXFSDA-IUODEOHRSA-N
XLogP1.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one (CID 23647114) is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one is CCN1CCCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)[C@H](C)C1=O.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one?
The InChIKey is ORHZFUVPJXFSDA-IUODEOHRSA-N. The full InChI is InChI=1S/C18H25F2N3O2/c1-3-22-7-4-8-23(12(2)18(22)25)17(24)11-15(21)10-13-9-14(19)5-6-16(13)20/h5-6,9,12,15H,3-4,7-8,10-11,21H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one has a molecular weight of 353.41 g/mol, XLogP of 1.69, 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-(2,5-difluorophenyl)butanoyl]-1-ethyl-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23647114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).