1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one

C13H17NO2 — CID 112703215

IUPAC1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H17NO2/c1-10(2)13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyVFQBPUVOHZWECO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.46
Rot. Bonds1

About 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one

1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one (PubChem CID 112703215) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
PubChem CID112703215
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCOc2ccccc21
InChIInChI=1S/C13H17NO2/c1-10(2)13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyVFQBPUVOHZWECO-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
3-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-oxopropanoic acid
CID 114897332
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715
1-(2-methylpropanoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336498
(2S)-2-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one;hydrochloride
CID 119293296
2-[2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-oxoethyl]sulfanylacetic acid
CID 113427839
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
(2S)-2-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonylamino)-4-hydroxybutanoic acid
CID 107828798
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one (CID 112703215) is 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one is CC(C)C(=O)N1CCCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one?
The InChIKey is VFQBPUVOHZWECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)13(15)14-8-5-9-16-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one?
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one has a molecular weight of 219.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 112703215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).