2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide

C23H25N3O6 — CID 59875490

IUPAC2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide
SMILESCN[C@H]1COc2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O6/c1-24-17-14-30-19-10-6-5-9-18(19)26(22(17)29)12-20(27)25-16-11-21(28)32-23(16)31-13-15-7-3-2-4-8-15/h2-10,16-17,23-24H,11-14H2,1H3,(H,25,27)/t16-,17-,23?/m0/s1
InChIKeyAYKYUUSQAAOJRB-UYHNVOLQSA-N
MW439.47 g/mol
LogP0.97
Rot. Bonds7

About 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide

2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide (PubChem CID 59875490) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide
PubChem CID59875490
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide
SMILESCN[C@H]1COc2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)C1=O
InChIInChI=1S/C23H25N3O6/c1-24-17-14-30-19-10-6-5-9-18(19)26(22(17)29)12-20(27)25-16-11-21(28)32-23(16)31-13-15-7-3-2-4-8-15/h2-10,16-17,23-24H,11-14H2,1H3,(H,25,27)/t16-,17-,23?/m0/s1
InChIKeyAYKYUUSQAAOJRB-UYHNVOLQSA-N
XLogP0.97
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-1-(2-hydroxyacetyl)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide;1-phenylethanone
CID 90921949
N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
CID 59457026
2-(2,6-dimethoxyphenyl)-N-[(3S)-1-(2-hydroxyacetyl)-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxoacetamide
CID 59457015
3,5-dichloro-4-hydroxy-N-[(3S)-1-(2-methoxyacetyl)-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 22954562
3-[[2-(3-benzamido-4-oxo-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid;N-[4-oxo-5-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-1-propanoyl-2,3-dihydro-1,5-benzodiazepin-3-yl]benzamide
CID 158486302
N-[2-oxo-1-[2-oxo-2-[(5-oxo-2-phenylmethoxyoxolan-3-yl)amino]ethyl]-3-pyridinyl]-3-phenylpropanamide
CID 22104296
7-(methylamino)-6,10-dioxo-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955279
(3S)-3-[[2-[(3S)-1-(2-acetyloxyacetyl)-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid;[2-[(3S)-3-benzamido-4-oxo-5-[2-oxo-2-[[(2R,3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-1-yl]-2-oxoethyl] acetate
CID 158769399
N-[4-oxo-5-[2-oxo-2-(5-oxo-2-phenylmethoxyoxolan-3-yl)ethyl]-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]-3-phenylpropanamide
CID 57173163
ethyl (2R)-2-[[(3S)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70045199
2-[(3S)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;hydrochloride
CID 70046819
benzyl (2S)-4-cyclohexyl-2-[[5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]butanoate
CID 70047671

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide (CID 59875490) is 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide is CN[C@H]1COc2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2OCc2ccccc2)C1=O.
What is the InChIKey of 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide?
The InChIKey is AYKYUUSQAAOJRB-UYHNVOLQSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-24-17-14-30-19-10-6-5-9-18(19)26(22(17)29)12-20(27)25-16-11-21(28)32-23(16)31-13-15-7-3-2-4-8-15/h2-10,16-17,23-24H,11-14H2,1H3,(H,25,27)/t16-,17-,23?/m0/s1.
What are the key properties of 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide?
2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide has a molecular weight of 439.47 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(methylamino)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]acetamide is sourced from PubChem (CID 59875490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).