2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

C17H23NO2 — CID 154743980

IUPAC2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC1c2ccccc2OCCN1C(=O)C(C)(C)C1CC1
InChIInChI=1S/C17H23NO2/c1-12-14-6-4-5-7-15(14)20-11-10-18(12)16(19)17(2,3)13-8-9-13/h4-7,12-13H,8-11H2,1-3H3
InChIKeyHETOFQMOOLUBCQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.40
Rot. Bonds2

About 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one

2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (PubChem CID 154743980) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
PubChem CID154743980
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
SMILESCC1c2ccccc2OCCN1C(=O)C(C)(C)C1CC1
InChIInChI=1S/C17H23NO2/c1-12-14-6-4-5-7-15(14)20-11-10-18(12)16(19)17(2,3)13-8-9-13/h4-7,12-13H,8-11H2,1-3H3
InChIKeyHETOFQMOOLUBCQ-UHFFFAOYSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one with MolForge

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Related Compounds

2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-thiophen-2-ylmethanone
CID 110872018
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2,2,2-trifluoroethylsulfanyl)ethanone
CID 136554164
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
2-methyl-5-[(5S)-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridin-4-one
CID 164641505
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
1-(3,4-dihydro-2H-chromen-4-yl)-4,4-dimethylpentan-1-one
CID 65409112
[(4R)-3,4-dihydro-2H-chromen-4-yl]-[(2S)-2-methylpiperazin-1-yl]methanone
CID 124556470

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The IUPAC name of 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one (CID 154743980) is 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one.
What is the SMILES notation for 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The canonical SMILES for 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is CC1c2ccccc2OCCN1C(=O)C(C)(C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
The InChIKey is HETOFQMOOLUBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-14-6-4-5-7-15(14)20-11-10-18(12)16(19)17(2,3)13-8-9-13/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one?
2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one is sourced from PubChem (CID 154743980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).