8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C22H16ClFN6O — CID 58009100

IUPAC8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClFN6O/c1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
InChIKeyCSEKIWOIYVLHPL-LBPRGKRZSA-N
MW434.86 g/mol
LogP4.62
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 58009100) has the molecular formula C22H16ClFN6O and a molecular weight of 434.86 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID58009100
Molecular FormulaC22H16ClFN6O
Molecular Weight434.86 g/mol
Exact Mass434.11
IUPAC Name8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H16ClFN6O/c1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
InChIKeyCSEKIWOIYVLHPL-LBPRGKRZSA-N
XLogP4.62
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 58009100) is 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is CSEKIWOIYVLHPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H16ClFN6O/c1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 434.86 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 58009100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).