N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide

C25H25N3O5 — CID 176882655

IUPACN-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3COC3)cc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C25H25N3O5/c1-16(19-6-4-3-5-7-19)26-23(29)24(30)27-20-15-33-22-11-10-17(8-9-18-13-32-14-18)12-21(22)28(2)25(20)31/h3-7,10-12,16,18,20H,13-15H2,1-2H3,(H,26,29)(H,27,30)/t16-,20+/m1/s1
InChIKeyPKKSPFPEJZJEIS-UZLBHIALSA-N
MW447.49 g/mol
LogP1.40
Rot. Bonds3

About N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide

N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide (PubChem CID 176882655) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
PubChem CID176882655
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC NameN-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
SMILESC[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3COC3)cc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C25H25N3O5/c1-16(19-6-4-3-5-7-19)26-23(29)24(30)27-20-15-33-22-11-10-17(8-9-18-13-32-14-18)12-21(22)28(2)25(20)31/h3-7,10-12,16,18,20H,13-15H2,1-2H3,(H,26,29)(H,27,30)/t16-,20+/m1/s1
InChIKeyPKKSPFPEJZJEIS-UZLBHIALSA-N
XLogP1.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-5-methyl-7-[2-(1-methylpiperidin-4-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 176882674
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide
CID 176882714
4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid
CID 155458708
5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226073
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide
CID 163516524
5-fluoro-N-[(3S)-7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(propan-2-ylamino)pyridine-2-carboxamide
CID 176904636
3-benzyl-N-[(3R)-7-[2-(1-hydroxycyclopentyl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636670
3-benzyl-N-[(3S)-5-methyl-4-oxo-7-(3-pyrrolidin-1-ylprop-1-ynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
CID 172636662

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide?
The IUPAC name of N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide (CID 176882655) is N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide.
What is the SMILES notation for N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide?
The canonical SMILES for N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide is C[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3COC3)cc2N(C)C1=O)c1ccccc1.
What is the InChIKey of N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide?
The InChIKey is PKKSPFPEJZJEIS-UZLBHIALSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16(19-6-4-3-5-7-19)26-23(29)24(30)27-20-15-33-22-11-10-17(8-9-18-13-32-14-18)12-21(22)28(2)25(20)31/h3-7,10-12,16,18,20H,13-15H2,1-2H3,(H,26,29)(H,27,30)/t16-,20+/m1/s1.
What are the key properties of N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide?
N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide has a molecular weight of 447.49 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-7-[2-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 176882655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).