3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide

C20H28N2O3 — CID 91921100

IUPAC3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCc1ccc2c(c1)CN(C(=O)C1CC1)CCO2
InChIInChI=1S/C20H28N2O3/c1-3-21(4-2)19(23)10-6-15-5-9-18-17(13-15)14-22(11-12-25-18)20(24)16-7-8-16/h5,9,13,16H,3-4,6-8,10-12,14H2,1-2H3
InChIKeyOKJDDYFQNNLAHE-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.62
Rot. Bonds6

About 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide

3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide (PubChem CID 91921100) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
PubChem CID91921100
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCc1ccc2c(c1)CN(C(=O)C1CC1)CCO2
InChIInChI=1S/C20H28N2O3/c1-3-21(4-2)19(23)10-6-15-5-9-18-17(13-15)14-22(11-12-25-18)20(24)16-7-8-16/h5,9,13,16H,3-4,6-8,10-12,14H2,1-2H3
InChIKeyOKJDDYFQNNLAHE-UHFFFAOYSA-N
XLogP2.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide with MolForge

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Related Compounds

1-[4-[[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 26345264
N-[[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-2-methyl-N-(4-methylphenyl)propanamide
CID 50832990
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
7-[3-(cyclopropylmethylamino)-3-oxopropyl]-N-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91910075
[7-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylazepan-2-yl)methanone
CID 45209013
7-(3-amino-3-oxopropyl)-N-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921119
7-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921113
N-cyclopentyl-7-(diethylaminomethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91912129
7-[3-(2,3-dihydro-1H-inden-1-ylamino)-3-oxopropyl]-N-ethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 91921114
N-[(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]-N-methylacetamide
CID 90383735
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide (CID 91921100) is 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CCc1ccc2c(c1)CN(C(=O)C1CC1)CCO2.
What is the InChIKey of 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide?
The InChIKey is OKJDDYFQNNLAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-3-21(4-2)19(23)10-6-15-5-9-18-17(13-15)14-22(11-12-25-18)20(24)16-7-8-16/h5,9,13,16H,3-4,6-8,10-12,14H2,1-2H3.
What are the key properties of 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide?
3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide has a molecular weight of 344.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 91921100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).