(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide

C23H23F2N3O3 — CID 87917906

IUPAC(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide
SMILESC[C@@](N)(C(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C=C[C@@H](c2ccccc2)CNC1=O
InChIInChI=1S/C23H23F2N3O3/c1-23(26,20(29)11-14-9-17(24)12-18(25)10-14)22(31)28-19-8-7-16(13-27-21(19)30)15-5-3-2-4-6-15/h2-10,12,16,19H,11,13,26H2,1H3,(H,27,30)(H,28,31)/t16-,19+,23-/m1/s1
InChIKeyYAEYKJNMYBXXOU-BVZALQNUSA-N
MW427.45 g/mol
LogP1.75
Rot. Bonds6

About (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide

(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide (PubChem CID 87917906) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide
PubChem CID87917906
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide
SMILESC[C@@](N)(C(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C=C[C@@H](c2ccccc2)CNC1=O
InChIInChI=1S/C23H23F2N3O3/c1-23(26,20(29)11-14-9-17(24)12-18(25)10-14)22(31)28-19-8-7-16(13-27-21(19)30)15-5-3-2-4-6-15/h2-10,12,16,19H,11,13,26H2,1H3,(H,27,30)(H,28,31)/t16-,19+,23-/m1/s1
InChIKeyYAEYKJNMYBXXOU-BVZALQNUSA-N
XLogP1.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide?
The IUPAC name of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide (CID 87917906) is (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide.
What is the SMILES notation for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide?
The canonical SMILES for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide is C[C@@](N)(C(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1C=C[C@@H](c2ccccc2)CNC1=O.
What is the InChIKey of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide?
The InChIKey is YAEYKJNMYBXXOU-BVZALQNUSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-23(26,20(29)11-14-9-17(24)12-18(25)10-14)22(31)28-19-8-7-16(13-27-21(19)30)15-5-3-2-4-6-15/h2-10,12,16,19H,11,13,26H2,1H3,(H,27,30)(H,28,31)/t16-,19+,23-/m1/s1.
What are the key properties of (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide?
(2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide has a molecular weight of 427.45 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(3,5-difluorophenyl)-2-methyl-3-oxo-N-[(3S,6S)-7-oxo-3-phenyl-1,2,3,6-tetrahydroazepin-6-yl]butanamide is sourced from PubChem (CID 87917906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).