6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile

C32H29FN6O3 — CID 169219630

About 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile

6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile (PubChem CID 169219630) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile
• PubChem CID: 169219630
• Molecular Formula: C32H29FN6O3
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.23
• IUPAC Name: 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CC3CCC(C2)N3C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)nc1
• InChI: InChI=1S/C32H29FN6O3/c33-28-10-4-19(13-29-26-14-24(42-23-2-1-3-23)8-9-25(26)31(40)37-36-29)12-27(28)32(41)39-21-6-7-22(39)18-38(17-21)30-11-5-20(15-34)16-35-30/h4-5,8-12,14,16,21-23H,1-3,6-7,13,17-18H2,(H,37,40)
• InChIKey: PUVVJPKUNBISEJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile (CID 169219630) is 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC3CCC(C2)N3C(=O)c2cc(Cc3n[nH]c(=O)c4ccc(OC5CCC5)cc34)ccc2F)nc1.

What is the InChIKey of 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile?

The InChIKey is PUVVJPKUNBISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c33-28-10-4-19(13-29-26-14-24(42-23-2-1-3-23)8-9-25(26)31(40)37-36-29)12-27(28)32(41)39-21-6-7-22(39)18-38(17-21)30-11-5-20(15-34)16-35-30/h4-5,8-12,14,16,21-23H,1-3,6-7,13,17-18H2,(H,37,40).

What are the key properties of 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile?

6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile has a molecular weight of 564.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).