3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide

C28H27FN6O3 — CID 122603867

IUPAC3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc2c(N)n[nH]c12
InChIInChI=1S/C28H27FN6O3/c1-28(2,3)16-8-15-12-32-35(27(38)23(15)21(29)11-16)22-7-5-6-17(20(22)13-36)14-9-18-24(33-34-25(18)30)19(10-14)26(37)31-4/h5-12,36H,13H2,1-4H3,(H,31,37)(H3,30,33,34)
InChIKeyHHMLZDOIBNWQLP-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.80
Rot. Bonds4

About 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide

3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide (PubChem CID 122603867) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide
PubChem CID122603867
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide
SMILESCNC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc2c(N)n[nH]c12
InChIInChI=1S/C28H27FN6O3/c1-28(2,3)16-8-15-12-32-35(27(38)23(15)21(29)11-16)22-7-5-6-17(20(22)13-36)14-9-18-24(33-34-25(18)30)19(10-14)26(37)31-4/h5-12,36H,13H2,1-4H3,(H,31,37)(H3,30,33,34)
InChIKeyHHMLZDOIBNWQLP-UHFFFAOYSA-N
XLogP3.80
TPSA138.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

US10246457, Example 9
CID 122603862
US10246457, Example 1
CID 122603890
US10246457, Example 16
CID 122603893
US10246457, Example 6
CID 122603911
US10246457, Example 3
CID 122603912
US10246457, Example 17
CID 122603923
US10246457, Example 21
CID 122603869
US10246457, Example 12
CID 122603878
US10246457, Example 5
CID 122603881
US10246457, Example 4
CID 122603883
US10246457, Example 7
CID 122603889
US10246457, Example 20
CID 122603894

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide?
The IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide (CID 122603867) is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide.
What is the SMILES notation for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide?
The canonical SMILES for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide is CNC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc2c(N)n[nH]c12.
What is the InChIKey of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide?
The InChIKey is HHMLZDOIBNWQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-28(2,3)16-8-15-12-32-35(27(38)23(15)21(29)11-16)22-7-5-6-17(20(22)13-36)14-9-18-24(33-34-25(18)30)19(10-14)26(37)31-4/h5-12,36H,13H2,1-4H3,(H,31,37)(H3,30,33,34).
What are the key properties of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide?
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-N-methyl-1H-indazole-7-carboxamide is sourced from PubChem (CID 122603867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).