6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C29H31FN6O3 — CID 169220372

IUPAC6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cnc(N(C)C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)ccc3F)C2)n1C
InChIInChI=1S/C29H31FN6O3/c1-17-14-31-29(34(17)2)35(3)19-15-36(16-19)28(38)24-11-18(7-10-25(24)30)12-26-23-13-21(39-20-5-4-6-20)8-9-22(23)27(37)33-32-26/h7-11,13-14,19-20H,4-6,12,15-16H2,1-3H3,(H,33,37)
InChIKeyRIDGCUBNAKLUCT-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.59
Rot. Bonds7

About 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one

6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 169220372) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID169220372
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC Name6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCc1cnc(N(C)C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)ccc3F)C2)n1C
InChIInChI=1S/C29H31FN6O3/c1-17-14-31-29(34(17)2)35(3)19-15-36(16-19)28(38)24-11-18(7-10-25(24)30)12-26-23-13-21(39-20-5-4-6-20)8-9-22(23)27(37)33-32-26/h7-11,13-14,19-20H,4-6,12,15-16H2,1-3H3,(H,33,37)
InChIKeyRIDGCUBNAKLUCT-UHFFFAOYSA-N
XLogP3.59
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 169220372) is 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is Cc1cnc(N(C)C2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccc(OC6CCC6)cc45)ccc3F)C2)n1C.
What is the InChIKey of 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is RIDGCUBNAKLUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-17-14-31-29(34(17)2)35(3)19-15-36(16-19)28(38)24-11-18(7-10-25(24)30)12-26-23-13-21(39-20-5-4-6-20)8-9-22(23)27(37)33-32-26/h7-11,13-14,19-20H,4-6,12,15-16H2,1-3H3,(H,33,37).
What are the key properties of 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 530.60 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclobutyloxy-4-[[3-[3-[(1,5-dimethylimidazol-2-yl)-methylamino]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 169220372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).