3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one

C26H21BrN2O3 — CID 69156916

IUPAC3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one
SMILESNc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C26H21BrN2O3/c27-19-11-12-20-21(14-19)24(18-9-5-2-6-10-18)25(28)29(26(20)30)22(23-15-31-16-32-23)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16,28H2
InChIKeyHNPJUUMZVYOYRL-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.64
Rot. Bonds5

About 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one

3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one (PubChem CID 69156916) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one
PubChem CID69156916
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one
SMILESNc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C26H21BrN2O3/c27-19-11-12-20-21(14-19)24(18-9-5-2-6-10-18)25(28)29(26(20)30)22(23-15-31-16-32-23)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16,28H2
InChIKeyHNPJUUMZVYOYRL-UHFFFAOYSA-N
XLogP5.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one?
The IUPAC name of 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one (CID 69156916) is 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one is Nc1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one?
The InChIKey is HNPJUUMZVYOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O3/c27-19-11-12-20-21(14-19)24(18-9-5-2-6-10-18)25(28)29(26(20)30)22(23-15-31-16-32-23)13-17-7-3-1-4-8-17/h1-12,14-15,22H,13,16,28H2.
What are the key properties of 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one?
3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one has a molecular weight of 489.37 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-4-phenylisoquinolin-1-one is sourced from PubChem (CID 69156916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).