1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one

C24H21NO5 — CID 71448321

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2cc(-c3cccc(CO)c3)ccc2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c26-12-17-2-1-3-18(8-17)19-5-6-21-20(10-19)13-28-14-24(27)25(21)11-16-4-7-22-23(9-16)30-15-29-22/h1-10,26H,11-15H2
InChIKeyQEWCAZTUQWXGBZ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.64
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 71448321) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
PubChem CID71448321
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2cc(-c3cccc(CO)c3)ccc2N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO5/c26-12-17-2-1-3-18(8-17)19-5-6-21-20(10-19)13-28-14-24(27)25(21)11-16-4-7-22-23(9-16)30-15-29-22/h1-10,26H,11-15H2
InChIKeyQEWCAZTUQWXGBZ-UHFFFAOYSA-N
XLogP3.64
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71448145
7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
CID 71728662
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
1-benzyl-7-bromo-5H-4,1-benzoxazepin-2-one
CID 154827514
3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
CID 71447655
7-bromo-1-[(4-methylphenyl)methyl]-5H-4,1-benzoxazepin-2-one
CID 71447397
N,N-diethyl-3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
CID 71447571
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906010
methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
CID 71448698

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one (CID 71448321) is 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one is O=C1COCc2cc(-c3cccc(CO)c3)ccc2N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is QEWCAZTUQWXGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c26-12-17-2-1-3-18(8-17)19-5-6-21-20(10-19)13-28-14-24(27)25(21)11-16-4-7-22-23(9-16)30-15-29-22/h1-10,26H,11-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 403.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71448321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).