tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate

C39H44FN7O5 — CID 46908222

IUPACtert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C39H44FN7O5/c1-38(2,3)26-17-24-20-42-47(36(50)34(24)30(40)19-26)32-10-8-9-28(29(32)23-48)25-18-31(35(49)44(7)22-25)43-33-12-11-27(21-41-33)45-13-15-46(16-14-45)37(51)52-39(4,5)6/h8-12,17-22,48H,13-16,23H2,1-7H3,(H,41,43)
InChIKeyHZAJAGQOZQWSPS-UHFFFAOYSA-N
MW709.82 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 46908222) has the molecular formula C39H44FN7O5 and a molecular weight of 709.82 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID46908222
Molecular FormulaC39H44FN7O5
Molecular Weight709.82 g/mol
Exact Mass709.34
IUPAC Nametert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C39H44FN7O5/c1-38(2,3)26-17-24-20-42-47(36(50)34(24)30(40)19-26)32-10-8-9-28(29(32)23-48)25-18-31(35(49)44(7)22-25)43-33-12-11-27(21-41-33)45-13-15-46(16-14-45)37(51)52-39(4,5)6/h8-12,17-22,48H,13-16,23H2,1-7H3,(H,41,43)
InChIKeyHZAJAGQOZQWSPS-UHFFFAOYSA-N
XLogP5.88
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 46908222) is tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O.
What is the InChIKey of tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HZAJAGQOZQWSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN7O5/c1-38(2,3)26-17-24-20-42-47(36(50)34(24)30(40)19-26)32-10-8-9-28(29(32)23-48)25-18-31(35(49)44(7)22-25)43-33-12-11-27(21-41-33)45-13-15-46(16-14-45)37(51)52-39(4,5)6/h8-12,17-22,48H,13-16,23H2,1-7H3,(H,41,43).
What are the key properties of tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 709.82 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 46908222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).