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

C28H32N4O4 — CID 176882674

IUPACN-[(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
SMILESC[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3CCN(C)CC3)cc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19(22-7-5-4-6-8-22)29-26(33)27(34)30-23-18-36-25-12-11-21(17-24(25)32(3)28(23)35)10-9-20-13-15-31(2)16-14-20/h4-8,11-12,17,19-20,23H,13-16,18H2,1-3H3,(H,29,33)(H,30,34)/t19-,23+/m1/s1
InChIKeyYTOJTQKSZMMEAI-XXBNENTESA-N
MW488.59 g/mol
LogP2.10
Rot. Bonds3

About 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

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 (PubChem CID 176882674) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176882674
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[(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
SMILESC[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3CCN(C)CC3)cc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19(22-7-5-4-6-8-22)29-26(33)27(34)30-23-18-36-25-12-11-21(17-24(25)32(3)28(23)35)10-9-20-13-15-31(2)16-14-20/h4-8,11-12,17,19-20,23H,13-16,18H2,1-3H3,(H,29,33)(H,30,34)/t19-,23+/m1/s1
InChIKeyYTOJTQKSZMMEAI-XXBNENTESA-N
XLogP2.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.10
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-(oxetan-3-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide
CID 176882655
(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
N'-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N-(2-phenylethyl)oxamide
CID 176882727
5-bromo-6-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-oxo-1-phenylpyridine-3-carboxamide
CID 170037966
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
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
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
N'-[(1-methylpiperidin-4-ylidene)amino]-N-[(1R)-1-phenylethyl]oxamide
CID 7105948
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)C(=O)N[C@H]1COc2ccc(C#CC3CCN(C)CC3)cc2N(C)C1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YTOJTQKSZMMEAI-XXBNENTESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19(22-7-5-4-6-8-22)29-26(33)27(34)30-23-18-36-25-12-11-21(17-24(25)32(3)28(23)35)10-9-20-13-15-31(2)16-14-20/h4-8,11-12,17,19-20,23H,13-16,18H2,1-3H3,(H,29,33)(H,30,34)/t19-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.59 g/mol, XLogP of 2.10, 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-(1-methylpiperidin-4-yl)ethynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-N'-[(1R)-1-phenylethyl]oxamide is sourced from PubChem (CID 176882674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).