N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C18H18N2O3 — CID 9038995

IUPACN-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CCOc3ccccc32)c1
InChIInChI=1S/C18H18N2O3/c1-13-5-4-6-14(11-13)19-17(21)12-20-15-7-2-3-8-16(15)23-10-9-18(20)22/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyZAKRZYPRPFRNDI-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.75
Rot. Bonds3

About N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 9038995) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID9038995
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)CCOc3ccccc32)c1
InChIInChI=1S/C18H18N2O3/c1-13-5-4-6-14(11-13)19-17(21)12-20-15-7-2-3-8-16(15)23-10-9-18(20)22/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyZAKRZYPRPFRNDI-UHFFFAOYSA-N
XLogP2.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methyl-3-sulfamoylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9257128
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
N-(2-chloro-4,6-dimethylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 18200295
N-(3-methylsulfanylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 6460021
N-(5-fluoro-2-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9208520
N,N-dimethyl-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 30378601
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylacetamide
CID 18773522
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
propan-2-yl 4-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]benzoate
CID 18200436
N,N-diethyl-4-[2-(3-methylanilino)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012392
N-[3-[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51949270
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 18109160

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 9038995) is N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is Cc1cccc(NC(=O)CN2C(=O)CCOc3ccccc32)c1.
What is the InChIKey of N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is ZAKRZYPRPFRNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-5-4-6-14(11-13)19-17(21)12-20-15-7-2-3-8-16(15)23-10-9-18(20)22/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 310.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 9038995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).