7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C17H22N2O3 — CID 110764143

IUPAC7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C(=O)N3CCCCCC3)cc21
InChIInChI=1S/C17H22N2O3/c1-18-14-12-13(6-7-15(14)22-11-8-16(18)20)17(21)19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKFTCVTFKJZGWIT-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds1

About 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 110764143) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID110764143
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C(=O)N3CCCCCC3)cc21
InChIInChI=1S/C17H22N2O3/c1-18-14-12-13(6-7-15(14)22-11-8-16(18)20)17(21)19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3
InChIKeyKFTCVTFKJZGWIT-UHFFFAOYSA-N
XLogP2.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501038
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
CID 110764086
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)cyclohexanecarboxamide
CID 110778343
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893

Frequently Asked Questions

What is the IUPAC name of 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 110764143) is 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C(=O)N3CCCCCC3)cc21.
What is the InChIKey of 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is KFTCVTFKJZGWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-14-12-13(6-7-15(14)22-11-8-16(18)20)17(21)19-9-4-2-3-5-10-19/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 302.37 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 110764143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).