6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

C31H27FN6O3 — CID 169220006

IUPAC6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3(CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccc(OC7CCC7)cc56)ccc4F)C3)C2)nc1
InChIInChI=1S/C31H27FN6O3/c32-26-8-4-19(11-27-24-12-22(41-21-2-1-3-21)6-7-23(24)29(39)36-35-27)10-25(26)30(40)38-17-31(18-38)15-37(16-31)28-9-5-20(13-33)14-34-28/h4-10,12,14,21H,1-3,11,15-18H2,(H,36,39)
InChIKeyWJANPUWCCNQGLL-UHFFFAOYSA-N
MW550.59 g/mol
LogP3.81
Rot. Bonds6

About 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile

6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (PubChem CID 169220006) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
PubChem CID169220006
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC Name6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3(CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccc(OC7CCC7)cc56)ccc4F)C3)C2)nc1
InChIInChI=1S/C31H27FN6O3/c32-26-8-4-19(11-27-24-12-22(41-21-2-1-3-21)6-7-23(24)29(39)36-35-27)10-25(26)30(40)38-17-31(18-38)15-37(16-31)28-9-5-20(13-33)14-34-28/h4-10,12,14,21H,1-3,11,15-18H2,(H,36,39)
InChIKeyWJANPUWCCNQGLL-UHFFFAOYSA-N
XLogP3.81
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile (CID 169220006) is 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3(CN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccc(OC7CCC7)cc56)ccc4F)C3)C2)nc1.
What is the InChIKey of 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
The InChIKey is WJANPUWCCNQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O3/c32-26-8-4-19(11-27-24-12-22(41-21-2-1-3-21)6-7-23(24)29(39)36-35-27)10-25(26)30(40)38-17-31(18-38)15-37(16-31)28-9-5-20(13-33)14-34-28/h4-10,12,14,21H,1-3,11,15-18H2,(H,36,39).
What are the key properties of 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile?
6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile has a molecular weight of 550.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-2,6-diazaspiro[3.3]heptan-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169220006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).