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

C23H25FN4O2 — CID 166090180

IUPAC2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C23H25FN4O2/c24-20-9-8-16(15-21-17-6-2-3-7-18(17)23(30)27-26-21)14-19(20)22(29)25-10-13-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,25,29)(H,27,30)
InChIKeyFNUODBROPBCJDQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.87
Rot. Bonds6

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

2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 166090180) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID166090180
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C23H25FN4O2/c24-20-9-8-16(15-21-17-6-2-3-7-18(17)23(30)27-26-21)14-19(20)22(29)25-10-13-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,25,29)(H,27,30)
InChIKeyFNUODBROPBCJDQ-UHFFFAOYSA-N
XLogP2.87
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 25003643
2-fluoro-N-[2-(oxan-4-yl)ethyl]-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 166090263
4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70255127
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
6-amino-N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pentyl]pyridine-3-carboxamide
CID 162515622
N-[2-[[2-[4-[1-(2-cyclohexyl-2-iminoacetyl)piperidin-4-yl]oxypiperidin-1-yl]acetyl]amino]ethyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 176582008
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[[3-[1-(2-chloroacetyl)piperidine-4-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 177118656
2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153339035
N-[4-[[4-(cyclopropanecarbonylamino)cyclohexyl]methyl]cyclohexyl]-2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 57406443
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide (CID 166090180) is 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide is O=C(NCCN1CCCCC1)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is FNUODBROPBCJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-20-9-8-16(15-21-17-6-2-3-7-18(17)23(30)27-26-21)14-19(20)22(29)25-10-13-28-11-4-1-5-12-28/h2-3,6-9,14H,1,4-5,10-13,15H2,(H,25,29)(H,27,30).
What are the key properties of 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide?
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 408.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 166090180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).