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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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).