2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

C21H20FN3O3 — CID 153339035

IUPAC2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)
InChIKeyUANLZMJREXBLIQ-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.56
Rot. Bonds5

About 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide

2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (PubChem CID 153339035) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
PubChem CID153339035
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
SMILESCOC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
InChIInChI=1S/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27)
InChIKeyUANLZMJREXBLIQ-UHFFFAOYSA-N
XLogP2.56
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 57406443
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 166090263
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 166090180
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[[4-fluoro-3-[4-(3-methoxypropyl)piperidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 70255977
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
4-[[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 67816353
4-[[4-fluoro-3-[3-[[(2-methylcyclopropyl)amino]methyl]azetidine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 167014969
methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
CID 69044484
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The IUPAC name of 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (CID 153339035) is 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The canonical SMILES for 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is COC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1.
What is the InChIKey of 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
The InChIKey is UANLZMJREXBLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-28-14-10-13(11-14)23-20(26)17-8-12(6-7-18(17)22)9-19-15-4-2-3-5-16(15)21(27)25-24-19/h2-8,13-14H,9-11H2,1H3,(H,23,26)(H,25,27).
What are the key properties of 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide?
2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide has a molecular weight of 381.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide is sourced from PubChem (CID 153339035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).