N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

C25H27FN4O3 — CID 55710882

IUPACN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27FN4O3/c1-16(2)15-30-25(33)19-8-4-3-7-18(19)22(28-30)23(31)27-17-11-13-29(14-12-17)24(32)20-9-5-6-10-21(20)26/h3-10,16-17H,11-15H2,1-2H3,(H,27,31)
InChIKeyQAHATZSIHWESGZ-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.23
Rot. Bonds5

About N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide

N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (PubChem CID 55710882) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
PubChem CID55710882
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC NameN-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
SMILESCC(C)Cn1nc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)c2ccccc2c1=O
InChIInChI=1S/C25H27FN4O3/c1-16(2)15-30-25(33)19-8-4-3-7-18(19)22(28-30)23(31)27-17-11-13-29(14-12-17)24(32)20-9-5-6-10-21(20)26/h3-10,16-17H,11-15H2,1-2H3,(H,27,31)
InChIKeyQAHATZSIHWESGZ-UHFFFAOYSA-N
XLogP3.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]phthalazine-1-carboxamide
CID 55501814
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119458817
4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 119624762
methyl 1-[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]piperidine-4-carboxylate
CID 51153821
N-[1-(2-fluorobenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108553997
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-4-oxo-3-propylphthalazine-1-carboxamide
CID 46539232
4-(4-benzoylpiperidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one
CID 55501102
4-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 112836332
4-[3-(methylamino)piperidine-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one
CID 119492763
N-[3-(cyclopropylmethoxy)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51222711
4-(3-aminopyrrolidine-1-carbonyl)-2-(2-methylpropyl)phthalazin-1-one;hydrochloride
CID 75513715
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9087740

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide (CID 55710882) is N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is CC(C)Cn1nc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)c2ccccc2c1=O.
What is the InChIKey of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is QAHATZSIHWESGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16(2)15-30-25(33)19-8-4-3-7-18(19)22(28-30)23(31)27-17-11-13-29(14-12-17)24(32)20-9-5-6-10-21(20)26/h3-10,16-17H,11-15H2,1-2H3,(H,27,31).
What are the key properties of N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide?
N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 55710882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).