1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone

C12H15NO2 — CID 123734525

IUPAC1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)COCN(C)C2
InChIInChI=1S/C12H15NO2/c1-9(14)10-3-4-11-6-13(2)8-15-7-12(11)5-10/h3-5H,6-8H2,1-2H3
InChIKeyPFTBYAHPWHWVQM-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.81
Rot. Bonds1

About 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone

1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone (PubChem CID 123734525) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone
PubChem CID123734525
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)COCN(C)C2
InChIInChI=1S/C12H15NO2/c1-9(14)10-3-4-11-6-13(2)8-15-7-12(11)5-10/h3-5H,6-8H2,1-2H3
InChIKeyPFTBYAHPWHWVQM-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,6,9,12,15,18-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-yl)ethanone
CID 23276908
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868
2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
5-(5-acetyl-1,3-dihydroisoindol-2-yl)pentanoic acid
CID 82164020
(2-methyl-1,3-dihydroisoindol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 59274108
6-acetyl-2-methyl-1,3-dihydroisoindole-4-sulfonic acid;1-(2-methyl-1,3-dihydroisoindol-5-yl)ethanone;1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanone
CID 145316351
ethane;1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 123573357
1-(2-piperidin-4-yl-1,3-dihydroisoindol-5-yl)ethanone
CID 82164009
1-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethanone
CID 67161719
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone?
The IUPAC name of 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone (CID 123734525) is 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone?
The canonical SMILES for 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone is CC(=O)c1ccc2c(c1)COCN(C)C2.
What is the InChIKey of 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone?
The InChIKey is PFTBYAHPWHWVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(14)10-3-4-11-6-13(2)8-15-7-12(11)5-10/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone?
1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone has a molecular weight of 205.26 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,5-dihydro-1H-2,4-benzoxazepin-8-yl)ethanone is sourced from PubChem (CID 123734525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).