4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C21H26FN3O2 — CID 25005363

IUPAC4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(CNC3CCOCC3)c2)c2c1CCCC2
InChIInChI=1S/C21H26FN3O2/c22-19-6-5-14(11-15(19)13-23-16-7-9-27-10-8-16)12-20-17-3-1-2-4-18(17)21(26)25-24-20/h5-6,11,16,23H,1-4,7-10,12-13H2,(H,25,26)
InChIKeyNFLHTMCUZUFAJB-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.65
Rot. Bonds5

About 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 25005363) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID25005363
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cc2ccc(F)c(CNC3CCOCC3)c2)c2c1CCCC2
InChIInChI=1S/C21H26FN3O2/c22-19-6-5-14(11-15(19)13-23-16-7-9-27-10-8-16)12-20-17-3-1-2-4-18(17)21(26)25-24-20/h5-6,11,16,23H,1-4,7-10,12-13H2,(H,25,26)
InChIKeyNFLHTMCUZUFAJB-UHFFFAOYSA-N
XLogP2.65
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[[3-[3-[(cyclopentylamino)methyl]phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one;formaldehyde
CID 158124527
3-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 25006847
4-[[4-fluoro-3-(2-oxopiperidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25007230
N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]piperidine-3-carboxamide
CID 25006089
(3S)-3-amino-1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]pyrrolidine-2,5-dione
CID 69317778
4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylic acid
CID 90851854
4-[[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 25151492
4-[[4-fluoro-3-[4-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69319466
4-fluoro-3-[(oxan-4-ylamino)methyl]benzamide
CID 43610147
N-[(2-fluoro-5-methylphenyl)methyl]oxan-4-amine
CID 115632214
4-[2-(3-bromo-4-fluorophenyl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69044975
4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
CID 69047856

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 25005363) is 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is O=c1[nH]nc(Cc2ccc(F)c(CNC3CCOCC3)c2)c2c1CCCC2.
What is the InChIKey of 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is NFLHTMCUZUFAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-6-5-14(11-15(19)13-23-16-7-9-27-10-8-16)12-20-17-3-1-2-4-18(17)21(26)25-24-20/h5-6,11,16,23H,1-4,7-10,12-13H2,(H,25,26).
What are the key properties of 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 371.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[(oxan-4-ylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 25005363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).