3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide

C28H28FN5O3 — CID 122603893

IUPAC3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(c1)CCN(c1cccc(-c3cc(C(N)=O)c4[nH]nc(N)c4c3)c1CO)C2=O
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)16-9-14-7-8-34(27(37)23(14)21(29)12-16)22-6-4-5-17(20(22)13-35)15-10-18-24(32-33-25(18)30)19(11-15)26(31)36/h4-6,9-12,35H,7-8,13H2,1-3H3,(H2,31,36)(H3,30,32,33)
InChIKeyFAAIJRRKKVOLQP-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.04
Rot. Bonds4

About 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide

3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide (PubChem CID 122603893) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide.

Molecular Properties

Compound Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
PubChem CID122603893
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
SMILESCC(C)(C)c1cc(F)c2c(c1)CCN(c1cccc(-c3cc(C(N)=O)c4[nH]nc(N)c4c3)c1CO)C2=O
InChIInChI=1S/C28H28FN5O3/c1-28(2,3)16-9-14-7-8-34(27(37)23(14)21(29)12-16)22-6-4-5-17(20(22)13-35)15-10-18-24(32-33-25(18)30)19(11-15)26(31)36/h4-6,9-12,35H,7-8,13H2,1-3H3,(H2,31,36)(H3,30,32,33)
InChIKeyFAAIJRRKKVOLQP-UHFFFAOYSA-N
XLogP4.04
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide?
The IUPAC name of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide (CID 122603893) is 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide.
What is the SMILES notation for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide?
The canonical SMILES for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide is CC(C)(C)c1cc(F)c2c(c1)CCN(c1cccc(-c3cc(C(N)=O)c4[nH]nc(N)c4c3)c1CO)C2=O.
What is the InChIKey of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide?
The InChIKey is FAAIJRRKKVOLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-28(2,3)16-9-14-7-8-34(27(37)23(14)21(29)12-16)22-6-4-5-17(20(22)13-35)15-10-18-24(32-33-25(18)30)19(11-15)26(31)36/h4-6,9-12,35H,7-8,13H2,1-3H3,(H2,31,36)(H3,30,32,33).
What are the key properties of 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide?
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxo-3,4-dihydroisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide is sourced from PubChem (CID 122603893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).