(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide

C23H23F2N3O3 — CID 69209233

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C=CC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(21(29)12-15-10-17(24)13-18(25)11-15)20-9-5-8-19(27-22(20)30)16-6-3-2-4-7-16/h2-7,9-11,13-14,19-20H,8,12,26H2,1H3,(H,27,30)/t14-,19-,20-/m0/s1
InChIKeyQOOOWNAWOORLRM-GKCIPKSASA-N
MW427.45 g/mol
LogP2.40
Rot. Bonds5

About (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide (PubChem CID 69209233) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide
PubChem CID69209233
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C=CC[C@@H](c2ccccc2)NC1=O
InChIInChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(21(29)12-15-10-17(24)13-18(25)11-15)20-9-5-8-19(27-22(20)30)16-6-3-2-4-7-16/h2-7,9-11,13-14,19-20H,8,12,26H2,1H3,(H,27,30)/t14-,19-,20-/m0/s1
InChIKeyQOOOWNAWOORLRM-GKCIPKSASA-N
XLogP2.40
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide (CID 69209233) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@H]1C=CC[C@@H](c2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide?
The InChIKey is QOOOWNAWOORLRM-GKCIPKSASA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(21(29)12-15-10-17(24)13-18(25)11-15)20-9-5-8-19(27-22(20)30)16-6-3-2-4-7-16/h2-7,9-11,13-14,19-20H,8,12,26H2,1H3,(H,27,30)/t14-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide has a molecular weight of 427.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,3,6-tetrahydroazepin-6-yl]propanamide is sourced from PubChem (CID 69209233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).