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

C19H21NO3 — CID 71728662

IUPAC7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2cc(-c3cccc(CO)c3)ccc21
InChIInChI=1S/C19H21NO3/c1-2-8-20-18-7-6-16(10-17(18)12-23-13-19(20)22)15-5-3-4-14(9-15)11-21/h3-7,9-10,21H,2,8,11-13H2,1H3
InChIKeySUDDDAFAMCYFGT-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.12
Rot. Bonds4

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

7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one (PubChem CID 71728662) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
PubChem CID71728662
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCN1C(=O)COCc2cc(-c3cccc(CO)c3)ccc21
InChIInChI=1S/C19H21NO3/c1-2-8-20-18-7-6-16(10-17(18)12-23-13-19(20)22)15-5-3-4-14(9-15)11-21/h3-7,9-10,21H,2,8,11-13H2,1H3
InChIKeySUDDDAFAMCYFGT-UHFFFAOYSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one (CID 71728662) is 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one is CCCN1C(=O)COCc2cc(-c3cccc(CO)c3)ccc21.
What is the InChIKey of 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one?
The InChIKey is SUDDDAFAMCYFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-8-20-18-7-6-16(10-17(18)12-23-13-19(20)22)15-5-3-4-14(9-15)11-21/h3-7,9-10,21H,2,8,11-13H2,1H3.
What are the key properties of 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one?
7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one has a molecular weight of 311.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(hydroxymethyl)phenyl]-1-propyl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71728662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).