6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C18H16ClF2N3O — CID 171524358

IUPAC6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(c2cccc(Cl)c2F)c2c1ccc(NC1CNC1)c2F
InChIInChI=1S/C18H16ClF2N3O/c19-13-3-1-2-10(16(13)20)12-8-23-18(25)11-4-5-14(17(21)15(11)12)24-9-6-22-7-9/h1-5,9,12,22,24H,6-8H2,(H,23,25)
InChIKeyRUNTYVKHPMNJIH-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.88
Rot. Bonds3

About 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 171524358) has the molecular formula C18H16ClF2N3O and a molecular weight of 363.80 g/mol. Its IUPAC name is 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID171524358
Molecular FormulaC18H16ClF2N3O
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCC(c2cccc(Cl)c2F)c2c1ccc(NC1CNC1)c2F
InChIInChI=1S/C18H16ClF2N3O/c19-13-3-1-2-10(16(13)20)12-8-23-18(25)11-4-5-14(17(21)15(11)12)24-9-6-22-7-9/h1-5,9,12,22,24H,6-8H2,(H,23,25)
InChIKeyRUNTYVKHPMNJIH-UHFFFAOYSA-N
XLogP2.88
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 171524358) is 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCC(c2cccc(Cl)c2F)c2c1ccc(NC1CNC1)c2F.
What is the InChIKey of 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RUNTYVKHPMNJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O/c19-13-3-1-2-10(16(13)20)12-8-23-18(25)11-4-5-14(17(21)15(11)12)24-9-6-22-7-9/h1-5,9,12,22,24H,6-8H2,(H,23,25).
What are the key properties of 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one?
6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 363.80 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 171524358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).