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

C23H23F2N3O3 — CID 69212327

IUPAC(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@H]1c1ccccc1
InChIInChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(20(29)12-15-10-17(24)13-18(25)11-15)21-19(8-5-9-27-22(21)30)16-6-3-2-4-7-16/h2-8,10-11,13-14,19,21H,9,12,26H2,1H3,(H,27,30)/t14-,19-,21-/m0/s1
InChIKeyHAVWSDKQMMWADQ-JBYOLUDKSA-N
MW427.45 g/mol
LogP2.05
Rot. Bonds5

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

(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide (PubChem CID 69212327) 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-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
PubChem CID69212327
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
SMILESC[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@H]1c1ccccc1
InChIInChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(20(29)12-15-10-17(24)13-18(25)11-15)21-19(8-5-9-27-22(21)30)16-6-3-2-4-7-16/h2-8,10-11,13-14,19,21H,9,12,26H2,1H3,(H,27,30)/t14-,19-,21-/m0/s1
InChIKeyHAVWSDKQMMWADQ-JBYOLUDKSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(5R,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
CID 69213312
(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
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,6S)-1-methyl-7-oxo-2-phenyl-5,6-dihydro-2H-azepin-6-yl]propanamide
CID 69213955
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3S)-7-methoxy-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]propanamide
CID 68606720
(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
CID 68921186
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5S)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
CID 69213074
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2R,3R)-2-(3,5-difluorophenyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]propanamide
CID 68605315
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(3S,5R)-1-methyl-2-oxo-5-phenylazepan-3-yl]propanamide
CID 69212334
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
CID 68605838
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(2S,3R)-2-(4-methylthiophen-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]propanamide
CID 68604041
(2S)-2-amino-N-[(2S)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(3S,4S)-2-oxo-4-phenylazepan-3-yl]propanamide
CID 69208807
(2S)-2-amino-N-[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]-N-[(2S,6S)-7-oxo-2-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide
CID 69214993

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide (CID 69212327) is (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide is C[C@H](N)C(=O)N(C(=O)Cc1cc(F)cc(F)c1)[C@@H]1C(=O)NCC=C[C@H]1c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
The InChIKey is HAVWSDKQMMWADQ-JBYOLUDKSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-14(26)23(31)28(20(29)12-15-10-17(24)13-18(25)11-15)21-19(8-5-9-27-22(21)30)16-6-3-2-4-7-16/h2-8,10-11,13-14,19,21H,9,12,26H2,1H3,(H,27,30)/t14-,19-,21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide?
(2S)-2-amino-N-[2-(3,5-difluorophenyl)acetyl]-N-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide has a molecular weight of 427.45 g/mol, XLogP of 2.05, 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-[(5S,6S)-7-oxo-5-phenyl-1,2,5,6-tetrahydroazepin-6-yl]propanamide is sourced from PubChem (CID 69212327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).