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

C18H21N3O4 — CID 118557145

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIInChI=1S/C18H21N3O4/c1-11(2)8-12-9-13(20-25-12)17(22)19-14-10-24-16-7-5-4-6-15(16)21(3)18(14)23/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyBNFZELRXWKQQTE-AWEZNQCLSA-N
MW343.38 g/mol
LogP2.03
Rot. Bonds4

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

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 118557145) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID118557145
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCC(C)Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1
InChIInChI=1S/C18H21N3O4/c1-11(2)8-12-9-13(20-25-12)17(22)19-14-10-24-16-7-5-4-6-15(16)21(3)18(14)23/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,22)/t14-/m0/s1
InChIKeyBNFZELRXWKQQTE-AWEZNQCLSA-N
XLogP2.03
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
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
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)-6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
CID 118557299
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-pentyl-2H-pyrrole-5-carboxamide
CID 157211284
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]-6-phenoxypyridine-2-carboxamide
CID 118557336
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
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 118557524

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 118557145) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is CC(C)Cc1cc(C(=O)N[C@H]2COc3ccccc3N(C)C2=O)no1.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is BNFZELRXWKQQTE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11(2)8-12-9-13(20-25-12)17(22)19-14-10-24-16-7-5-4-6-15(16)21(3)18(14)23/h4-7,9,11,14H,8,10H2,1-3H3,(H,19,22)/t14-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118557145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).