3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

C25H32N2O4 — CID 171143332

IUPAC3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C25H32N2O4/c1-19-18-31-24-9-5-21(16-26-11-13-30-14-12-26)15-22(24)17-27(19)25(28)10-6-20-3-7-23(29-2)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3
InChIKeyGUZVUODIWIFJPQ-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.27
Rot. Bonds6

About 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171143332) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID171143332
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C25H32N2O4/c1-19-18-31-24-9-5-21(16-26-11-13-30-14-12-26)15-22(24)17-27(19)25(28)10-6-20-3-7-23(29-2)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3
InChIKeyGUZVUODIWIFJPQ-UHFFFAOYSA-N
XLogP3.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143374
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 171143336
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
N-[(4-methoxyphenyl)methyl]-N-methyl-4-(morpholin-4-ylmethyl)benzamide
CID 8991176
1-[4-[[4-[5-(4-methoxyphenyl)furan-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-1-yl]ethanone
CID 29253685
2-(4-methylsulfanylphenyl)-1-[7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 29152576
3-(4-fluorophenyl)-1-(3-methylmorpholin-4-yl)propan-1-one
CID 110631026
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylethanone
CID 55526899
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171143332) is 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is COc1ccc(CCC(=O)N2Cc3cc(CN4CCOCC4)ccc3OCC2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is GUZVUODIWIFJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-19-18-31-24-9-5-21(16-26-11-13-30-14-12-26)15-22(24)17-27(19)25(28)10-6-20-3-7-23(29-2)8-4-20/h3-5,7-9,15,19H,6,10-14,16-18H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171143332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).