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

C25H30N2O5 — CID 171143374

IUPAC3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C25H30N2O5/c1-18-17-32-23-9-6-20(25(29)26-11-13-31-14-12-26)15-21(23)16-27(18)24(28)10-5-19-3-7-22(30-2)8-4-19/h3-4,6-9,15,18H,5,10-14,16-17H2,1-2H3
InChIKeyOVOMPBXHFZNVMD-UHFFFAOYSA-N
MW438.52 g/mol
LogP2.91
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (PubChem CID 171143374) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
PubChem CID171143374
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1
InChIInChI=1S/C25H30N2O5/c1-18-17-32-23-9-6-20(25(29)26-11-13-31-14-12-26)15-21(23)16-27(18)24(28)10-5-19-3-7-22(30-2)8-4-19/h3-4,6-9,15,18H,5,10-14,16-17H2,1-2H3
InChIKeyOVOMPBXHFZNVMD-UHFFFAOYSA-N
XLogP2.91
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
CID 171143332
N-benzyl-3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 171143376
[4-(4-ethylphenyl)sulfonyl-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-morpholin-4-ylmethanone
CID 171143379
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
[4-(4-methoxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 3530238
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 60619014
(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
1-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110737770
1-(4-methoxyphenyl)-5-(3-methylmorpholin-4-yl)pentane-1,5-dione
CID 110309824
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one (CID 171143374) is 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is COc1ccc(CCC(=O)N2Cc3cc(C(=O)N4CCOCC4)ccc3OCC2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
The InChIKey is OVOMPBXHFZNVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-18-17-32-23-9-6-20(25(29)26-11-13-31-14-12-26)15-21(23)16-27(18)24(28)10-5-19-3-7-22(30-2)8-4-19/h3-4,6-9,15,18H,5,10-14,16-17H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[3-methyl-7-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one has a molecular weight of 438.52 g/mol, XLogP of 2.91, 5 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-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one is sourced from PubChem (CID 171143374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).