2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide

C17H16N2O3 — CID 121271838

IUPAC2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
SMILESCC1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1
InChIInChI=1S/C17H16N2O3/c1-11-10-15(20)19-14-9-5-8-13(16(14)22-11)17(21)18-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyBJIRPCHZVXAWDW-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.05
Rot. Bonds2

About 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide

2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide (PubChem CID 121271838) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
PubChem CID121271838
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
SMILESCC1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1
InChIInChI=1S/C17H16N2O3/c1-11-10-15(20)19-14-9-5-8-13(16(14)22-11)17(21)18-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyBJIRPCHZVXAWDW-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The IUPAC name of 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide (CID 121271838) is 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide.
What is the SMILES notation for 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The canonical SMILES for 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide is CC1CC(=O)Nc2cccc(C(=O)Nc3ccccc3)c2O1.
What is the InChIKey of 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
The InChIKey is BJIRPCHZVXAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-10-15(20)19-14-9-5-8-13(16(14)22-11)17(21)18-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide?
2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121271838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).