8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C23H16ClF3N6O — CID 118043671

IUPAC8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H16ClF3N6O/c1-2-16(32-22-20-21(29-9-28-20)30-10-31-22)17-7-11-3-5-14(26)19(24)18(11)23(34)33(17)12-4-6-13(25)15(27)8-12/h3-10,16H,2H2,1H3,(H2,28,29,30,31,32)/t16-/m0/s1
InChIKeyVANAEMLOQVTMQO-INIZCTEOSA-N
MW484.87 g/mol
LogP5.29
Rot. Bonds5

About 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 118043671) has the molecular formula C23H16ClF3N6O and a molecular weight of 484.87 g/mol. Its IUPAC name is 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID118043671
Molecular FormulaC23H16ClF3N6O
Molecular Weight484.87 g/mol
Exact Mass484.10
IUPAC Name8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H16ClF3N6O/c1-2-16(32-22-20-21(29-9-28-20)30-10-31-22)17-7-11-3-5-14(26)19(24)18(11)23(34)33(17)12-4-6-13(25)15(27)8-12/h3-10,16H,2H2,1H3,(H2,28,29,30,31,32)/t16-/m0/s1
InChIKeyVANAEMLOQVTMQO-INIZCTEOSA-N
XLogP5.29
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 118043671) is 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)c(Cl)c2c(=O)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is VANAEMLOQVTMQO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H16ClF3N6O/c1-2-16(32-22-20-21(29-9-28-20)30-10-31-22)17-7-11-3-5-14(26)19(24)18(11)23(34)33(17)12-4-6-13(25)15(27)8-12/h3-10,16H,2H2,1H3,(H2,28,29,30,31,32)/t16-/m0/s1.
What are the key properties of 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 484.87 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3,4-difluorophenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 118043671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).