2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

C31H31FN6O4 — CID 122603966

IUPAC2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)N5CCOCC5)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C31H31FN6O4/c1-31(2,3)19-11-18-15-34-38(30(41)26(18)24(32)14-19)25-6-4-5-20(23(25)16-39)17-12-21-27(35-36-28(21)33)22(13-17)29(40)37-7-9-42-10-8-37/h4-6,11-15,39H,7-10,16H2,1-3H3,(H3,33,35,36)
InChIKeyRLLNGCMLKNPULI-UHFFFAOYSA-N
MW570.63 g/mol
LogP3.91
Rot. Bonds4

About 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one

2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (PubChem CID 122603966) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.

Molecular Properties

Compound Name2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
PubChem CID122603966
Molecular FormulaC31H31FN6O4
Molecular Weight570.63 g/mol
Exact Mass570.24
IUPAC Name2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)N5CCOCC5)c5[nH]nc(N)c5c4)c3CO)ncc2c1
InChIInChI=1S/C31H31FN6O4/c1-31(2,3)19-11-18-15-34-38(30(41)26(18)24(32)14-19)25-6-4-5-20(23(25)16-39)17-12-21-27(35-36-28(21)33)22(13-17)29(40)37-7-9-42-10-8-37/h4-6,11-15,39H,7-10,16H2,1-3H3,(H3,33,35,36)
InChIKeyRLLNGCMLKNPULI-UHFFFAOYSA-N
XLogP3.91
TPSA139.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The IUPAC name of 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one (CID 122603966) is 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one.
What is the SMILES notation for 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The canonical SMILES for 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(C(=O)N5CCOCC5)c5[nH]nc(N)c5c4)c3CO)ncc2c1.
What is the InChIKey of 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
The InChIKey is RLLNGCMLKNPULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-31(2,3)19-11-18-15-34-38(30(41)26(18)24(32)14-19)25-6-4-5-20(23(25)16-39)17-12-21-27(35-36-28(21)33)22(13-17)29(40)37-7-9-42-10-8-37/h4-6,11-15,39H,7-10,16H2,1-3H3,(H3,33,35,36).
What are the key properties of 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one?
2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one has a molecular weight of 570.63 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-amino-7-(morpholine-4-carbonyl)-1H-indazol-5-yl]-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one is sourced from PubChem (CID 122603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).