4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one

C22H23F2N3O3 — CID 11676015

IUPAC4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc12
InChIInChI=1S/C22H23F2N3O3/c23-19-6-5-16(11-20(19)24)30-13-15(28)12-27-9-7-14(8-10-27)21-17-3-1-2-4-18(17)22(29)26-25-21/h1-6,11,14-15,28H,7-10,12-13H2,(H,26,29)
InChIKeyLLVILOCRUPWICW-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.82
Rot. Bonds6

About 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one

4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one (PubChem CID 11676015) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one
PubChem CID11676015
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(C2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc12
InChIInChI=1S/C22H23F2N3O3/c23-19-6-5-16(11-20(19)24)30-13-15(28)12-27-9-7-14(8-10-27)21-17-3-1-2-4-18(17)22(29)26-25-21/h1-6,11,14-15,28H,7-10,12-13H2,(H,26,29)
InChIKeyLLVILOCRUPWICW-UHFFFAOYSA-N
XLogP2.82
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one with MolForge

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Related Compounds

1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093
1-[[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]-3H-isoquinolin-4-one
CID 58188858
1-[4-(3,4-difluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041912
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 140972247
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
6-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-1H-quinolin-2-one
CID 67250978
6-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 67250952
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
CID 146458065
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
1-(4-chlorophenoxy)-3-[4-(2-methoxyphenyl)piperidin-1-yl]propan-2-ol
CID 74227411
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one (CID 11676015) is 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one is O=c1[nH]nc(C2CCN(CC(O)COc3ccc(F)c(F)c3)CC2)c2ccccc12.
What is the InChIKey of 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one?
The InChIKey is LLVILOCRUPWICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-19-6-5-16(11-20(19)24)30-13-15(28)12-27-9-7-14(8-10-27)21-17-3-1-2-4-18(17)22(29)26-25-21/h1-6,11,14-15,28H,7-10,12-13H2,(H,26,29).
What are the key properties of 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one?
4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one has a molecular weight of 415.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 11676015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).