1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one

C20H22ClFN2O2 — CID 68781220

IUPAC1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C20H22ClFN2O2/c1-14(15-2-6-17(21)7-3-15)24-12-10-20(11-13-25,23-19(24)26)16-4-8-18(22)9-5-16/h2-9,14,25H,10-13H2,1H3,(H,23,26)
InChIKeyQLCKOLMCGHMETH-UHFFFAOYSA-N
MW376.86 g/mol
LogP4.23
Rot. Bonds5

About 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one

1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one (PubChem CID 68781220) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
PubChem CID68781220
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESCC(c1ccc(Cl)cc1)N1CCC(CCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C20H22ClFN2O2/c1-14(15-2-6-17(21)7-3-15)24-12-10-20(11-13-25,23-19(24)26)16-4-8-18(22)9-5-16/h2-9,14,25H,10-13H2,1H3,(H,23,26)
InChIKeyQLCKOLMCGHMETH-UHFFFAOYSA-N
XLogP4.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 59627216
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 68781833
(6R)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 58109366
1-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-prop-2-enyl-1,3-diazinan-2-one
CID 68780673
3-[(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(4-fluorophenyl)-2-oxo-1,3-diazinan-4-yl]propyl methanesulfonate
CID 87554341
3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-6-(3-hydroxy-3-methylbutyl)-1,3-oxazinan-2-one
CID 66856705
4-(3-hydroxypropyl)-1-[1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-4-phenyl-1,3-diazinan-2-one
CID 68783232
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-prop-2-enylpiperidin-2-one
CID 67104529
(6S)-6-(4-fluorophenyl)-3-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 53473233
3-[(6S)-3-[(1S)-1-(4-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanamide
CID 66857616
3-[(1S)-1-(4-chlorophenyl)ethyl]-1,3-diazaspiro[5.5]undecane-2,9-dione
CID 67996369
4-(2-hydroxyethyl)-1-[(1S)-1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
CID 68549551

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one (CID 68781220) is 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one is CC(c1ccc(Cl)cc1)N1CCC(CCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The InChIKey is QLCKOLMCGHMETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-14(15-2-6-17(21)7-3-15)24-12-10-20(11-13-25,23-19(24)26)16-4-8-18(22)9-5-16/h2-9,14,25H,10-13H2,1H3,(H,23,26).
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one has a molecular weight of 376.86 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 68781220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).