2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one

C26H24F3N3O3 — CID 175938839

IUPAC2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one
SMILESCc1cc2c(F)c(-n3cc(C(=O)N4CCC(F)CC4)c4ccc(OCF)cc4c3=O)ccc2n1C
InChIInChI=1S/C26H24F3N3O3/c1-15-11-20-22(30(15)2)5-6-23(24(20)29)32-13-21(25(33)31-9-7-16(28)8-10-31)18-4-3-17(35-14-27)12-19(18)26(32)34/h3-6,11-13,16H,7-10,14H2,1-2H3
InChIKeyDIMJYBCICDOXQG-UHFFFAOYSA-N
MW483.49 g/mol
LogP4.81
Rot. Bonds4

About 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one

2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one (PubChem CID 175938839) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one
PubChem CID175938839
Molecular FormulaC26H24F3N3O3
Molecular Weight483.49 g/mol
Exact Mass483.18
IUPAC Name2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one
SMILESCc1cc2c(F)c(-n3cc(C(=O)N4CCC(F)CC4)c4ccc(OCF)cc4c3=O)ccc2n1C
InChIInChI=1S/C26H24F3N3O3/c1-15-11-20-22(30(15)2)5-6-23(24(20)29)32-13-21(25(33)31-9-7-16(28)8-10-31)18-4-3-17(35-14-27)12-19(18)26(32)34/h3-6,11-13,16H,7-10,14H2,1-2H3
InChIKeyDIMJYBCICDOXQG-UHFFFAOYSA-N
XLogP4.81
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one (CID 175938839) is 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one is Cc1cc2c(F)c(-n3cc(C(=O)N4CCC(F)CC4)c4ccc(OCF)cc4c3=O)ccc2n1C.
What is the InChIKey of 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is DIMJYBCICDOXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-15-11-20-22(30(15)2)5-6-23(24(20)29)32-13-21(25(33)31-9-7-16(28)8-10-31)18-4-3-17(35-14-27)12-19(18)26(32)34/h3-6,11-13,16H,7-10,14H2,1-2H3.
What are the key properties of 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one?
2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 483.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,2-dimethylindol-5-yl)-7-(fluoromethoxy)-4-(4-fluoropiperidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 175938839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).