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

C28H27FN6O3 — CID 122603881

IUPAC3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide
SMILESCn1nc(N)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc(C(N)=O)c21
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(19(10-14)26(31)37)34(4)33-25(18)30/h5-12,36H,13H2,1-4H3,(H2,30,33)(H2,31,37)
InChIKeyHDVYUHIZICKEMJ-UHFFFAOYSA-N
MW514.56 g/mol
LogP3.55
Rot. Bonds4

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

3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide (PubChem CID 122603881) 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]-1-methylindazole-7-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide
PubChem CID122603881
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]-1-methylindazole-7-carboxamide
SMILESCn1nc(N)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc(C(N)=O)c21
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(19(10-14)26(31)37)34(4)33-25(18)30/h5-12,36H,13H2,1-4H3,(H2,30,33)(H2,31,37)
InChIKeyHDVYUHIZICKEMJ-UHFFFAOYSA-N
XLogP3.55
TPSA142.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-1-methylindazole-7-carboxamide?
The IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide (CID 122603881) is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide.
What is the SMILES notation for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide?
The canonical SMILES for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide is Cn1nc(N)c2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cc(C(N)=O)c21.
What is the InChIKey of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide?
The InChIKey is HDVYUHIZICKEMJ-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(19(10-14)26(31)37)34(4)33-25(18)30/h5-12,36H,13H2,1-4H3,(H2,30,33)(H2,31,37).
What are the key properties of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide?
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylindazole-7-carboxamide has a molecular weight of 514.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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]-1-methylindazole-7-carboxamide is sourced from PubChem (CID 122603881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).