8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one

C24H18ClFN4OS — CID 118344671

IUPAC8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
SMILESCc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1
InChIInChI=1S/C24H18ClFN4OS/c1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h3-13H,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyNUGSHURFMPWJOW-ZDUSSCGKSA-N
MW464.95 g/mol
LogP6.27
Rot. Bonds4

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one (PubChem CID 118344671) has the molecular formula C24H18ClFN4OS and a molecular weight of 464.95 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
PubChem CID118344671
Molecular FormulaC24H18ClFN4OS
Molecular Weight464.95 g/mol
Exact Mass464.09
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one
SMILESCc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1
InChIInChI=1S/C24H18ClFN4OS/c1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h3-13H,1-2H3,(H,27,28)/t13-/m0/s1
InChIKeyNUGSHURFMPWJOW-ZDUSSCGKSA-N
XLogP6.27
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one (CID 118344671) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one is Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one?
The InChIKey is NUGSHURFMPWJOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H18ClFN4OS/c1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h3-13H,1-2H3,(H,27,28)/t13-/m0/s1.
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one has a molecular weight of 464.95 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one is sourced from PubChem (CID 118344671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).