3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

C23H23FN6O — CID 126756059

IUPAC3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)NC3=C4NCNC4N=C(F)N3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23FN6O/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21/h3-11,14,20,25-27H,12H2,1-2H3,(H,28,29)/t14-,20?/m0/s1
InChIKeyHDHCFABNBDOCDL-PVCZSOGJSA-N
MW418.48 g/mol
LogP2.52
Rot. Bonds4

About 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 126756059) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID126756059
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)NC3=C4NCNC4N=C(F)N3)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C23H23FN6O/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21/h3-11,14,20,25-27H,12H2,1-2H3,(H,28,29)/t14-,20?/m0/s1
InChIKeyHDHCFABNBDOCDL-PVCZSOGJSA-N
XLogP2.52
TPSA82.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 126756059) is 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)NC3=C4NCNC4N=C(F)N3)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is HDHCFABNBDOCDL-PVCZSOGJSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21/h3-11,14,20,25-27H,12H2,1-2H3,(H,28,29)/t14-,20?/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 418.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-fluoro-4,7,8,9-tetrahydro-1H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 126756059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).