2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

C31H31FN6O3 — CID 161295173

IUPAC2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESNc1nc(Cc2ccn([C@H]3CCOC3)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIInChI=1S/C31H31FN6O3/c32-25-14-21(19-4-5-19)13-20-7-10-38(30(40)28(20)25)26-3-1-2-23(24(26)16-39)29-34-27(35-31(33)36-29)12-18-6-9-37(15-18)22-8-11-41-17-22/h1-3,6,9,13-15,19,22,39H,4-5,7-8,10-12,16-17H2,(H2,33,34,35,36)/t22-/m0/s1
InChIKeyVGWLVHZRDWNMAV-QFIPXVFZSA-N
MW554.63 g/mol
LogP4.19
Rot. Bonds7

About 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one

2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 161295173) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID161295173
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC Name2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one
SMILESNc1nc(Cc2ccn([C@H]3CCOC3)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1
InChIInChI=1S/C31H31FN6O3/c32-25-14-21(19-4-5-19)13-20-7-10-38(30(40)28(20)25)26-3-1-2-23(24(26)16-39)29-34-27(35-31(33)36-29)12-18-6-9-37(15-18)22-8-11-41-17-22/h1-3,6,9,13-15,19,22,39H,4-5,7-8,10-12,16-17H2,(H2,33,34,35,36)/t22-/m0/s1
InChIKeyVGWLVHZRDWNMAV-QFIPXVFZSA-N
XLogP4.19
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one (CID 161295173) is 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is Nc1nc(Cc2ccn([C@H]3CCOC3)c2)nc(-c2cccc(N3CCc4cc(C5CC5)cc(F)c4C3=O)c2CO)n1.
What is the InChIKey of 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is VGWLVHZRDWNMAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H31FN6O3/c32-25-14-21(19-4-5-19)13-20-7-10-38(30(40)28(20)25)26-3-1-2-23(24(26)16-39)29-34-27(35-31(33)36-29)12-18-6-9-37(15-18)22-8-11-41-17-22/h1-3,6,9,13-15,19,22,39H,4-5,7-8,10-12,16-17H2,(H2,33,34,35,36)/t22-/m0/s1.
What are the key properties of 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one?
2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 554.63 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-[[1-[(3S)-oxolan-3-yl]pyrrol-3-yl]methyl]-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 161295173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).