3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide

C16H22N2O3 — CID 110783804

IUPAC3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C16H22N2O3/c1-16(2,3)9-15(20)17-10-11-4-5-13-12(8-11)18-14(19)6-7-21-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCBUJBOZGNKKQOU-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.46
Rot. Bonds3

About 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide

3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide (PubChem CID 110783804) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
PubChem CID110783804
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
SMILESCC(C)(C)CC(=O)NCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C16H22N2O3/c1-16(2,3)9-15(20)17-10-11-4-5-13-12(8-11)18-14(19)6-7-21-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCBUJBOZGNKKQOU-UHFFFAOYSA-N
XLogP2.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide with MolForge

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Related Compounds

1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783780
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118
2-(2-fluorophenoxy)-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]acetamide
CID 110783822
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
6-oxo-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-1H-pyridazine-3-carboxamide
CID 110794379
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide (CID 110783804) is 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide is CC(C)(C)CC(=O)NCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide?
The InChIKey is CBUJBOZGNKKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)9-15(20)17-10-11-4-5-13-12(8-11)18-14(19)6-7-21-13/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide?
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide has a molecular weight of 290.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide is sourced from PubChem (CID 110783804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).