7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one

C22H22FNO4 — CID 66819671

IUPAC7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2)c(OCCOC2CCCCO2)c2ccc(F)cc12
InChIInChI=1S/C22H22FNO4/c23-16-9-10-17-18(14-16)22(25)24-20(15-6-2-1-3-7-15)21(17)28-13-12-27-19-8-4-5-11-26-19/h1-3,6-7,9-10,14,19H,4-5,8,11-13H2,(H,24,25)
InChIKeyXMGNNKIHNDFGQG-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.26
Rot. Bonds6

About 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one

7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one (PubChem CID 66819671) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one
PubChem CID66819671
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2)c(OCCOC2CCCCO2)c2ccc(F)cc12
InChIInChI=1S/C22H22FNO4/c23-16-9-10-17-18(14-16)22(25)24-20(15-6-2-1-3-7-15)21(17)28-13-12-27-19-8-4-5-11-26-19/h1-3,6-7,9-10,14,19H,4-5,8,11-13H2,(H,24,25)
InChIKeyXMGNNKIHNDFGQG-UHFFFAOYSA-N
XLogP4.26
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one (CID 66819671) is 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2)c(OCCOC2CCCCO2)c2ccc(F)cc12.
What is the InChIKey of 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The InChIKey is XMGNNKIHNDFGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c23-16-9-10-17-18(14-16)22(25)24-20(15-6-2-1-3-7-15)21(17)28-13-12-27-19-8-4-5-11-26-19/h1-3,6-7,9-10,14,19H,4-5,8,11-13H2,(H,24,25).
What are the key properties of 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one has a molecular weight of 383.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[2-(oxan-2-yloxy)ethoxy]-3-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 66819671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).