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

C16H21F2N3O2 — CID 23646444

IUPAC(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O2/c1-10-16(23)20-5-2-6-21(10)15(22)9-13(19)8-11-7-12(17)3-4-14(11)18/h3-4,7,10,13H,2,5-6,8-9,19H2,1H3,(H,20,23)/t10-,13-/m1/s1
InChIKeyVYPJHZNQKIOKBM-ZWNOBZJWSA-N
MW325.36 g/mol
LogP0.96
Rot. Bonds4

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

(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 23646444) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID23646444
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F
InChIInChI=1S/C16H21F2N3O2/c1-10-16(23)20-5-2-6-21(10)15(22)9-13(19)8-11-7-12(17)3-4-14(11)18/h3-4,7,10,13H,2,5-6,8-9,19H2,1H3,(H,20,23)/t10-,13-/m1/s1
InChIKeyVYPJHZNQKIOKBM-ZWNOBZJWSA-N
XLogP0.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
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]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one (CID 23646444) is (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one is C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is VYPJHZNQKIOKBM-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-10-16(23)20-5-2-6-21(10)15(22)9-13(19)8-11-7-12(17)3-4-14(11)18/h3-4,7,10,13H,2,5-6,8-9,19H2,1H3,(H,20,23)/t10-,13-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 325.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 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]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23646444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).