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

C31H30FN5O5 — CID 122603919

IUPACmethyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cc2c(N)nn(C)c12
InChIInChI=1S/C31H30FN5O5/c1-16(38)42-15-23-20(17-11-21-27(36(5)35-28(21)33)22(12-17)30(40)41-6)8-7-9-25(23)37-29(39)26-18(14-34-37)10-19(13-24(26)32)31(2,3)4/h7-14H,15H2,1-6H3,(H2,33,35)
InChIKeyWMQJBASISYHIFA-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.81
Rot. Bonds5

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

methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate (PubChem CID 122603919) has the molecular formula C31H30FN5O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate
PubChem CID122603919
Molecular FormulaC31H30FN5O5
Molecular Weight571.61 g/mol
Exact Mass571.22
IUPAC Namemethyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cc2c(N)nn(C)c12
InChIInChI=1S/C31H30FN5O5/c1-16(38)42-15-23-20(17-11-21-27(36(5)35-28(21)33)22(12-17)30(40)41-6)8-7-9-25(23)37-29(39)26-18(14-34-37)10-19(13-24(26)32)31(2,3)4/h7-14H,15H2,1-6H3,(H2,33,35)
InChIKeyWMQJBASISYHIFA-UHFFFAOYSA-N
XLogP4.81
TPSA131.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-(benzhydrylideneamino)-1-methylindazole-7-carboxylate
CID 122603918
[2-[3-amino-7-(1-propan-2-ylpyrazol-4-yl)-1H-indazol-5-yl]-6-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]methyl acetate
CID 122603876
3-amino-5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1H-indazole-7-carboxamide
CID 122603912
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]phenyl]methyl acetate
CID 123743929
[2-(6-tert-butyl-1-oxophthalazin-2-yl)-6-(1H-pyrrol-3-yl)phenyl]methyl acetate
CID 141350839
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-[ethyl(3-hydroxybutyl)carbamoyl]-2-pyridinyl]amino]-1,2-dimethyl-6-oxopyridazin-2-ium-3-yl]phenyl]methyl acetate
CID 123435498
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[(3-methyltriazol-4-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684067
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684090
4-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methylimidazole-2-carboxylic acid
CID 71015850
CID 163921860
CID 163921860
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[8-[4-(morpholine-4-carbonyl)anilino]imidazo[1,2-a]pyrazin-6-yl]phenyl]methyl acetate
CID 86686839
2-[3-buta-1,3-dien-2-yl-2-(hydroxymethyl)phenyl]-6-tert-butyl-8-fluorophthalazin-1-one
CID 123195273

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate?
The IUPAC name of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate (CID 122603919) is methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate.
What is the SMILES notation for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate?
The canonical SMILES for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate is COC(=O)c1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2COC(C)=O)cc2c(N)nn(C)c12.
What is the InChIKey of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate?
The InChIKey is WMQJBASISYHIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5/c1-16(38)42-15-23-20(17-11-21-27(36(5)35-28(21)33)22(12-17)30(40)41-6)8-7-9-25(23)37-29(39)26-18(14-34-37)10-19(13-24(26)32)31(2,3)4/h7-14H,15H2,1-6H3,(H2,33,35).
What are the key properties of methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate?
methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate has a molecular weight of 571.61 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-3-amino-1-methylindazole-7-carboxylate is sourced from PubChem (CID 122603919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).