N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide

C22H21F3N4O2 — CID 11633363

IUPACN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)21(31)26-17-13-14(9-10-18(17)29-11-5-1-2-6-12-29)19-15-7-3-4-8-16(15)20(30)28-27-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,31)(H,28,30)
InChIKeyXTXZCLGMADMVJU-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.47
Rot. Bonds3

About N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide

N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 11633363) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID11633363
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1)C(F)(F)F
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)21(31)26-17-13-14(9-10-18(17)29-11-5-1-2-6-12-29)19-15-7-3-4-8-16(15)20(30)28-27-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,31)(H,28,30)
InChIKeyXTXZCLGMADMVJU-UHFFFAOYSA-N
XLogP4.47
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(azepan-1-yl)-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]-2H-phthalazin-1-one
CID 168638670
4-[4-(azepan-1-yl)-3-bromophenyl]-2H-phthalazin-1-one
CID 11668429
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 123730087
N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]prop-2-enamide
CID 25269851
methyl 4-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564249
3-cyano-N-[2-(4-methylpiperazin-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]benzamide
CID 25269147
dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648354
4-[4-(azepan-1-yl)phenyl]-2H-phthalazin-1-one;ethane
CID 90706844
N-[2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-pyrrolidin-1-ylpentanamide
CID 23449484
4-(3-amino-4-thiomorpholin-4-ylphenyl)-2H-phthalazin-1-one
CID 50942833
dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643499
2-fluoro-5-(4-oxo-3H-phthalazin-1-yl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide (CID 11633363) is N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide is O=C(Nc1cc(-c2n[nH]c(=O)c3ccccc23)ccc1N1CCCCCC1)C(F)(F)F.
What is the InChIKey of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is XTXZCLGMADMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)21(31)26-17-13-14(9-10-18(17)29-11-5-1-2-6-12-29)19-15-7-3-4-8-16(15)20(30)28-27-19/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,26,31)(H,28,30).
What are the key properties of N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 430.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11633363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).