3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide

C27H23FN4O2 — CID 162658234

IUPAC3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide
SMILESCc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C27H23FN4O2/c1-16-10-23(28)24(31-25(33)18-6-5-7-20(12-18)27(2,3)15-29)13-22(16)17-8-9-21-19(11-17)14-30-32(4)26(21)34/h5-14H,1-4H3,(H,31,33)
InChIKeyHNPPSQOOISWCRJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.10
Rot. Bonds4

About 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide (PubChem CID 162658234) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide
PubChem CID162658234
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC Name3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide
SMILESCc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c(=O)n(C)ncc2c1
InChIInChI=1S/C27H23FN4O2/c1-16-10-23(28)24(31-25(33)18-6-5-7-20(12-18)27(2,3)15-29)13-22(16)17-8-9-21-19(11-17)14-30-32(4)26(21)34/h5-14H,1-4H3,(H,31,33)
InChIKeyHNPPSQOOISWCRJ-UHFFFAOYSA-N
XLogP5.10
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide (CID 162658234) is 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide is Cc1cc(F)c(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1-c1ccc2c(=O)n(C)ncc2c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide?
The InChIKey is HNPPSQOOISWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-16-10-23(28)24(31-25(33)18-6-5-7-20(12-18)27(2,3)15-29)13-22(16)17-8-9-21-19(11-17)14-30-32(4)26(21)34/h5-14H,1-4H3,(H,31,33).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide has a molecular weight of 454.51 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[2-fluoro-4-methyl-5-(2-methyl-1-oxophthalazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 162658234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).