1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea

C23H27FN4O2 — CID 162661734

IUPAC1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C23H27FN4O2/c1-14-10-19(24)20(27-22(30)25-9-8-23(2,3)4)12-18(14)15-6-7-17-16(11-15)13-26-28(5)21(17)29/h6-7,10-13H,8-9H2,1-5H3,(H2,25,27,30)
InChIKeyBMIOKRDFVUBFGH-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.61
Rot. Bonds4

About 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea

1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea (PubChem CID 162661734) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea
PubChem CID162661734
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea
SMILESCc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C23H27FN4O2/c1-14-10-19(24)20(27-22(30)25-9-8-23(2,3)4)12-18(14)15-6-7-17-16(11-15)13-26-28(5)21(17)29/h6-7,10-13H,8-9H2,1-5H3,(H2,25,27,30)
InChIKeyBMIOKRDFVUBFGH-UHFFFAOYSA-N
XLogP4.61
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea (CID 162661734) is 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea is Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2c(=O)n(C)ncc2c1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea?
The InChIKey is BMIOKRDFVUBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-14-10-19(24)20(27-22(30)25-9-8-23(2,3)4)12-18(14)15-6-7-17-16(11-15)13-26-28(5)21(17)29/h6-7,10-13H,8-9H2,1-5H3,(H2,25,27,30).
What are the key properties of 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea?
1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea has a molecular weight of 410.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]urea is sourced from PubChem (CID 162661734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).