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;methane

C29H35ClFN5O4 — CID 160708299

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;methane
SMILESC.Cc1cc(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.CH4/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);1H4/t15-;/m0./s1
InChIKeyRRNCFPDUUXDJQB-RSAXXLAASA-N
MW572.08 g/mol
LogP4.10
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;methane

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;methane (PubChem CID 160708299) has the molecular formula C29H35ClFN5O4 and a molecular weight of 572.08 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;methane.

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;methane
PubChem CID160708299
Molecular FormulaC29H35ClFN5O4
Molecular Weight572.08 g/mol
Exact Mass571.24
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;methane
SMILESC.Cc1cc(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.CH4/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);1H4/t15-;/m0./s1
InChIKeyRRNCFPDUUXDJQB-RSAXXLAASA-N
XLogP4.10
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.08
LogP ≤ 54.10
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;methane 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;methane?
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;methane (CID 160708299) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is RRNCFPDUUXDJQB-RSAXXLAASA-N. The full InChI is InChI=1S/C28H31ClFN5O4.CH4/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);1H4/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;methane?
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;methane has a molecular weight of 572.08 g/mol, XLogP of 4.10, 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;methane is sourced from PubChem (CID 160708299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).