2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C23H19FN6O — CID 50905929

IUPAC2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C23H19FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyVGOHZLCNLVUERR-AWEZNQCLSA-N
MW414.44 g/mol
LogP4.28
Rot. Bonds4

About 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 50905929) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID50905929
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cccc(F)c3)c(=O)c12
InChIInChI=1S/C23H19FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1
InChIKeyVGOHZLCNLVUERR-AWEZNQCLSA-N
XLogP4.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 50905929) is 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(-c3cccc(F)c3)c(=O)c12.
What is the InChIKey of 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is VGOHZLCNLVUERR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-13-5-3-6-15-9-18(14(2)29-22-20-21(26-11-25-20)27-12-28-22)30(23(31)19(13)15)17-8-4-7-16(24)10-17/h3-12,14H,1-2H3,(H2,25,26,27,28,29)/t14-/m0/s1.
What are the key properties of 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 414.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 50905929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).