2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone

C29H28N2O3 — CID 124959831

IUPAC2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
SMILESO=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O3/c32-28(29(33,25-10-3-1-4-11-25)26-12-5-2-6-13-26)31-15-16-34-21-22(20-31)17-24-19-30-18-23-9-7-8-14-27(23)24/h1-14,18-19,22,33H,15-17,20-21H2/t22-/m1/s1
InChIKeyGQBBGIDVSAORGM-JOCHJYFZSA-N
MW452.55 g/mol
LogP4.19
Rot. Bonds5

About 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone

2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone (PubChem CID 124959831) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
PubChem CID124959831
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone
SMILESO=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H28N2O3/c32-28(29(33,25-10-3-1-4-11-25)26-12-5-2-6-13-26)31-15-16-34-21-22(20-31)17-24-19-30-18-23-9-7-8-14-27(23)24/h1-14,18-19,22,33H,15-17,20-21H2/t22-/m1/s1
InChIKeyGQBBGIDVSAORGM-JOCHJYFZSA-N
XLogP4.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone?
The IUPAC name of 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone (CID 124959831) is 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone.
What is the SMILES notation for 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone?
The canonical SMILES for 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone is O=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone?
The InChIKey is GQBBGIDVSAORGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-28(29(33,25-10-3-1-4-11-25)26-12-5-2-6-13-26)31-15-16-34-21-22(20-31)17-24-19-30-18-23-9-7-8-14-27(23)24/h1-14,18-19,22,33H,15-17,20-21H2/t22-/m1/s1.
What are the key properties of 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone?
2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone has a molecular weight of 452.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(6R)-6-(isoquinolin-4-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylethanone is sourced from PubChem (CID 124959831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).