6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide

C27H23ClF2N4O3 — CID 71569989

IUPAC6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3cnn(-c4cccc(F)c4)c(=O)c3c2)c1F
InChIInChI=1S/C27H23ClF2N4O3/c1-27(2,3)26(37)31-13-16-8-10-21(28)22(23(16)30)24(35)33-18-9-7-15-14-32-34(25(36)20(15)12-18)19-6-4-5-17(29)11-19/h4-12,14H,13H2,1-3H3,(H,31,37)(H,33,35)
InChIKeyGMLQLJQWOMNGPA-UHFFFAOYSA-N
MW524.96 g/mol
LogP5.23
Rot. Bonds5

About 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide

6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide (PubChem CID 71569989) has the molecular formula C27H23ClF2N4O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide.

Molecular Properties

Compound Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
PubChem CID71569989
Molecular FormulaC27H23ClF2N4O3
Molecular Weight524.96 g/mol
Exact Mass524.14
IUPAC Name6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3cnn(-c4cccc(F)c4)c(=O)c3c2)c1F
InChIInChI=1S/C27H23ClF2N4O3/c1-27(2,3)26(37)31-13-16-8-10-21(28)22(23(16)30)24(35)33-18-9-7-15-14-32-34(25(36)20(15)12-18)19-6-4-5-17(29)11-19/h4-12,14H,13H2,1-3H3,(H,31,37)(H,33,35)
InChIKeyGMLQLJQWOMNGPA-UHFFFAOYSA-N
XLogP5.23
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide?
The IUPAC name of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide (CID 71569989) is 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide.
What is the SMILES notation for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide?
The canonical SMILES for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc3cnn(-c4cccc(F)c4)c(=O)c3c2)c1F.
What is the InChIKey of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide?
The InChIKey is GMLQLJQWOMNGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3/c1-27(2,3)26(37)31-13-16-8-10-21(28)22(23(16)30)24(35)33-18-9-7-15-14-32-34(25(36)20(15)12-18)19-6-4-5-17(29)11-19/h4-12,14H,13H2,1-3H3,(H,31,37)(H,33,35).
What are the key properties of 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide?
6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide has a molecular weight of 524.96 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoro-N-[3-(3-fluorophenyl)-4-oxophthalazin-6-yl]benzamide is sourced from PubChem (CID 71569989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).