N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

C20H20FN3O3 — CID 86980964

IUPACN-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCC(O)c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H20FN3O3/c1-12(2)24-20(27)16-6-4-3-5-15(16)18(23-24)19(26)22-11-17(25)13-7-9-14(21)10-8-13/h3-10,12,17,25H,11H2,1-2H3,(H,22,26)
InChIKeyFKHLZPPJRMMEKH-UHFFFAOYSA-N
MW369.40 g/mol
LogP2.58
Rot. Bonds5

About N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide

N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 86980964) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID86980964
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC NameN-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)NCC(O)c2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C20H20FN3O3/c1-12(2)24-20(27)16-6-4-3-5-15(16)18(23-24)19(26)22-11-17(25)13-7-9-14(21)10-8-13/h3-10,12,17,25H,11H2,1-2H3,(H,22,26)
InChIKeyFKHLZPPJRMMEKH-UHFFFAOYSA-N
XLogP2.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
N-[2-(2-hydroxyethyl)pentyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111662281
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
4-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78848532
4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
CID 46551291
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230
N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 49337556
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide (CID 86980964) is N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)NCC(O)c2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is FKHLZPPJRMMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-12(2)24-20(27)16-6-4-3-5-15(16)18(23-24)19(26)22-11-17(25)13-7-9-14(21)10-8-13/h3-10,12,17,25H,11H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide?
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)-2-hydroxyethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 86980964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).