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

C16H20F3N3O2 — CID 23646445

IUPAC(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11+/m0/s1
InChIKeySWKGZJAAGSVROJ-GXSJLCMTSA-N
MW343.35 g/mol
LogP1.10
Rot. Bonds4

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

(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 23646445) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID23646445
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one
SMILESC[C@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11+/m0/s1
InChIKeySWKGZJAAGSVROJ-GXSJLCMTSA-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 (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one (CID 23646445) is (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one is C[C@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is SWKGZJAAGSVROJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11+/m0/s1.
What are the key properties of (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one?
(3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-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 (3S)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 23646445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).