4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one

C20H18FN3O3 — CID 50960734

IUPAC4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H18FN3O3/c21-13-7-5-12(6-8-13)14-9-10-24(11-17(14)25)20(27)18-15-3-1-2-4-16(15)19(26)23-22-18/h1-8,14,17,25H,9-11H2,(H,23,26)/t14-,17+/m0/s1
InChIKeySBASGRKKROKSCE-WMLDXEAASA-N
MW367.38 g/mol
LogP2.05
Rot. Bonds2

About 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one

4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 50960734) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID50960734
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one
SMILESO=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C20H18FN3O3/c21-13-7-5-12(6-8-13)14-9-10-24(11-17(14)25)20(27)18-15-3-1-2-4-16(15)19(26)23-22-18/h1-8,14,17,25H,9-11H2,(H,23,26)/t14-,17+/m0/s1
InChIKeySBASGRKKROKSCE-WMLDXEAASA-N
XLogP2.05
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-2H-phthalazin-1-one
CID 16674823
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2H-phthalazin-1-one
CID 9070716
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
methyl 2-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]benzoate
CID 50983995
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
8-methyl-2-(4-oxo-3H-phthalazine-1-carbonyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50974829
N-methyl-1-[1-(4-oxo-3H-phthalazine-1-carbonyl)piperidin-3-yl]methanesulfonamide
CID 166247377
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
4-(3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl)-2H-phthalazin-1-one
CID 119060005
4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-phthalazin-1-one
CID 33116238
4-(3-pyrazol-1-ylazetidine-1-carbonyl)-2H-phthalazin-1-one
CID 126900137

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one (CID 50960734) is 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one is O=C(c1n[nH]c(=O)c2ccccc12)N1CC[C@@H](c2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is SBASGRKKROKSCE-WMLDXEAASA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-13-7-5-12(6-8-13)14-9-10-24(11-17(14)25)20(27)18-15-3-1-2-4-16(15)19(26)23-22-18/h1-8,14,17,25H,9-11H2,(H,23,26)/t14-,17+/m0/s1.
What are the key properties of 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one?
4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 367.38 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 50960734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).