8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one

C20H19FN4O — CID 165395986

IUPAC8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
SMILESC[C@H]1CCN1c1nc2c(c(-c3cc(F)c4c(=O)[nH]ccc4c3)n1)CCC2
InChIInChI=1S/C20H19FN4O/c1-11-6-8-25(11)20-23-16-4-2-3-14(16)18(24-20)13-9-12-5-7-22-19(26)17(12)15(21)10-13/h5,7,9-11H,2-4,6,8H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyUXJXXXZPJQXIGQ-NSHDSACASA-N
MW350.40 g/mol
LogP3.21
Rot. Bonds2

About 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one

8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one (PubChem CID 165395986) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
PubChem CID165395986
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one
SMILESC[C@H]1CCN1c1nc2c(c(-c3cc(F)c4c(=O)[nH]ccc4c3)n1)CCC2
InChIInChI=1S/C20H19FN4O/c1-11-6-8-25(11)20-23-16-4-2-3-14(16)18(24-20)13-9-12-5-7-22-19(26)17(12)15(21)10-13/h5,7,9-11H,2-4,6,8H2,1H3,(H,22,26)/t11-/m0/s1
InChIKeyUXJXXXZPJQXIGQ-NSHDSACASA-N
XLogP3.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one (CID 165395986) is 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one is C[C@H]1CCN1c1nc2c(c(-c3cc(F)c4c(=O)[nH]ccc4c3)n1)CCC2.
What is the InChIKey of 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
The InChIKey is UXJXXXZPJQXIGQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H19FN4O/c1-11-6-8-25(11)20-23-16-4-2-3-14(16)18(24-20)13-9-12-5-7-22-19(26)17(12)15(21)10-13/h5,7,9-11H,2-4,6,8H2,1H3,(H,22,26)/t11-/m0/s1.
What are the key properties of 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one?
8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one has a molecular weight of 350.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-6-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 165395986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).