8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one

C28H31ClFN5O4 — CID 90233859

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnc(N5CC(F)C5)nc4)cc(OC[C@@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H31ClFN5O4/c1-15(13-36)14-39-23-7-21(18-8-31-28(32-9-18)35-10-19(30)11-35)20-4-5-34(27(38)24(20)25(23)29)12-22-16(2)6-17(3)33-26(22)37/h6-9,15,19,36H,4-5,10-14H2,1-3H3,(H,33,37)/t15-/m0/s1
InChIKeyRZSTWDGVYBMYOM-HNNXBMFYSA-N
MW556.04 g/mol
LogP3.47
Rot. Bonds8

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 90233859) has the molecular formula C28H31ClFN5O4 and a molecular weight of 556.04 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID90233859
Molecular FormulaC28H31ClFN5O4
Molecular Weight556.04 g/mol
Exact Mass555.20
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnc(N5CC(F)C5)nc4)cc(OC[C@@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H31ClFN5O4/c1-15(13-36)14-39-23-7-21(18-8-31-28(32-9-18)35-10-19(30)11-35)20-4-5-34(27(38)24(20)25(23)29)12-22-16(2)6-17(3)33-26(22)37/h6-9,15,19,36H,4-5,10-14H2,1-3H3,(H,33,37)/t15-/m0/s1
InChIKeyRZSTWDGVYBMYOM-HNNXBMFYSA-N
XLogP3.47
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one (CID 90233859) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnc(N5CC(F)C5)nc4)cc(OC[C@@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is RZSTWDGVYBMYOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H31ClFN5O4/c1-15(13-36)14-39-23-7-21(18-8-31-28(32-9-18)35-10-19(30)11-35)20-4-5-34(27(38)24(20)25(23)29)12-22-16(2)6-17(3)33-26(22)37/h6-9,15,19,36H,4-5,10-14H2,1-3H3,(H,33,37)/t15-/m0/s1.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 556.04 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[2-(3-fluoroazetidin-1-yl)pyrimidin-5-yl]-7-[(2S)-3-hydroxy-2-methylpropoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).