5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

C21H18FN3O4 — CID 118557299

IUPAC5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2cccc(F)c21
InChIInChI=1S/C21H18FN3O4/c1-25-19-15(22)8-5-9-18(19)28-12-17(21(25)27)23-20(26)16-11-14(29-24-16)10-13-6-3-2-4-7-13/h2-9,11,17H,10,12H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyLREGOBFKMCZZJT-KRWDZBQOSA-N
MW395.39 g/mol
LogP2.56
Rot. Bonds4

About 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide

5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118557299) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
PubChem CID118557299
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2cccc(F)c21
InChIInChI=1S/C21H18FN3O4/c1-25-19-15(22)8-5-9-18(19)28-12-17(21(25)27)23-20(26)16-11-14(29-24-16)10-13-6-3-2-4-7-13/h2-9,11,17H,10,12H2,1H3,(H,23,26)/t17-/m0/s1
InChIKeyLREGOBFKMCZZJT-KRWDZBQOSA-N
XLogP2.56
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,2-g][1,5]benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;methane
CID 159861752
5-benzyl-N-[(3S)-5-methyl-7-methylsulfonyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557307
3-[(5-benzyl-1,2-oxazole-3-carbonyl)amino]-5-methyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 118557569
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 118557145
5-benzyl-N-(5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl)-1,2-oxazole-3-carboxamide
CID 130299194
N-[(3S)-7-acetamido-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide;acetyl chloride;N-[(3S)-7-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-benzyl-1,2-oxazole-3-carboxamide
CID 159935582
5-benzyl-N-[(3R)-5-methyl-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 90345421
5-benzyl-N-[(4S)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1,2-oxazole-3-carboxamide
CID 138548711
5-benzyl-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]oxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557194
2-[[1-amino-2-(3-fluorophenyl)ethylidene]amino]-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]prop-2-enamide
CID 134353988
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662
5-benzyl-N-(1-methyl-2-oxo-4,5-dihydro-3H-[1,3]diazepino[1,2-a]benzimidazol-3-yl)-1,2-oxazole-3-carboxamide
CID 130299110

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide (CID 118557299) is 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2cccc(F)c21.
What is the InChIKey of 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is LREGOBFKMCZZJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-25-19-15(22)8-5-9-18(19)28-12-17(21(25)27)23-20(26)16-11-14(29-24-16)10-13-6-3-2-4-7-13/h2-9,11,17H,10,12H2,1H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide?
5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118557299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).