6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

C31H30FN5O4 — CID 46908611

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CO)cn2)c1=O
InChIInChI=1S/C31H30FN5O4/c1-31(2,3)21-10-19-14-34-37(30(41)28(19)24(32)12-21)26-7-5-6-22(23(26)17-39)20-11-25(29(40)36(4)15-20)35-27-9-8-18(16-38)13-33-27/h5-15,38-39H,16-17H2,1-4H3,(H,33,35)
InChIKeyYXLNSIHWNBWRFL-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.31
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (PubChem CID 46908611) has the molecular formula C31H30FN5O4 and a molecular weight of 555.61 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
PubChem CID46908611
Molecular FormulaC31H30FN5O4
Molecular Weight555.61 g/mol
Exact Mass555.23
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one
SMILESCn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CO)cn2)c1=O
InChIInChI=1S/C31H30FN5O4/c1-31(2,3)21-10-19-14-34-37(30(41)28(19)24(32)12-21)26-7-5-6-22(23(26)17-39)20-11-25(29(40)36(4)15-20)35-27-9-8-18(16-38)13-33-27/h5-15,38-39H,16-17H2,1-4H3,(H,33,35)
InChIKeyYXLNSIHWNBWRFL-UHFFFAOYSA-N
XLogP4.31
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one (CID 46908611) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(CO)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
The InChIKey is YXLNSIHWNBWRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O4/c1-31(2,3)21-10-19-14-34-37(30(41)28(19)24(32)12-21)26-7-5-6-22(23(26)17-39)20-11-25(29(40)36(4)15-20)35-27-9-8-18(16-38)13-33-27/h5-15,38-39H,16-17H2,1-4H3,(H,33,35).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one has a molecular weight of 555.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(hydroxymethyl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 46908611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).