6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C31H28F4N6O3 — CID 169219592

IUPAC6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F)N1C[C@@H]2CC[C@H]1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C31H28F4N6O3/c32-26-9-4-17(11-27-24-12-22(44-21-2-1-3-21)7-8-23(24)28(42)39-38-27)10-25(26)29(43)40-15-20-6-5-19(40)16-41(20)30-36-13-18(14-37-30)31(33,34)35/h4,7-10,12-14,19-21H,1-3,5-6,11,15-16H2,(H,39,42)/t19-,20-/m0/s1
InChIKeyBVOHFFWFYSVTEJ-PMACEKPBSA-N
MW608.60 g/mol
LogP4.89
Rot. Bonds6

About 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 169219592) has the molecular formula C31H28F4N6O3 and a molecular weight of 608.60 g/mol. Its IUPAC name is 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID169219592
Molecular FormulaC31H28F4N6O3
Molecular Weight608.60 g/mol
Exact Mass608.22
IUPAC Name6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F)N1C[C@@H]2CC[C@H]1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C31H28F4N6O3/c32-26-9-4-17(11-27-24-12-22(44-21-2-1-3-21)7-8-23(24)28(42)39-38-27)10-25(26)29(43)40-15-20-6-5-19(40)16-41(20)30-36-13-18(14-37-30)31(33,34)35/h4,7-10,12-14,19-21H,1-3,5-6,11,15-16H2,(H,39,42)/t19-,20-/m0/s1
InChIKeyBVOHFFWFYSVTEJ-PMACEKPBSA-N
XLogP4.89
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carbonyl)-4-fluorophenyl]methyl]-6-cyclobutyloxy-2H-phthalazin-1-one
CID 169220259
N-[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]cyclopropanecarboxamide
CID 169219747
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
5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzaldehyde;methanol
CID 169219558
6-[4-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169220417
6-[[1-[5-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]azetidin-3-yl]-methylamino]pyrazine-2-carbonitrile
CID 169220373
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
4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-6-(2-methylpropyl)-2H-phthalazin-1-one
CID 169220005
6-cyclobutyloxy-4-[[4-fluoro-3-[4-(5-phenylmethoxy-2-pyridinyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one;ethane
CID 169220024
6-[4-[5-[(7-cyclopropyloxy-4-oxo-3H-phthalazin-1-yl)methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 169219809
6-(3,3-dimethylbut-1-ynyl)-4-[[4-fluoro-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 169219646
3-[(7-cyclobutyloxy-4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid;ethane
CID 169219769

Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 169219592) is 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccc(OC4CCC4)cc23)ccc1F)N1C[C@@H]2CC[C@H]1CN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is BVOHFFWFYSVTEJ-PMACEKPBSA-N. The full InChI is InChI=1S/C31H28F4N6O3/c32-26-9-4-17(11-27-24-12-22(44-21-2-1-3-21)7-8-23(24)28(42)39-38-27)10-25(26)29(43)40-15-20-6-5-19(40)16-41(20)30-36-13-18(14-37-30)31(33,34)35/h4,7-10,12-14,19-21H,1-3,5-6,11,15-16H2,(H,39,42)/t19-,20-/m0/s1.
What are the key properties of 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 608.60 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-4-[[4-fluoro-3-[(1S,4S)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.2]octane-2-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 169219592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).