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

C21H24ClFN2O2 — CID 68734119

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O2/c1-15(16-3-7-18(22)8-4-16)25-13-12-21(11-2-14-26,24-20(25)27)17-5-9-19(23)10-6-17/h3-10,15,26H,2,11-14H2,1H3,(H,24,27)/t15-,21?/m0/s1
InChIKeyQCIZUNWRIKSICP-ZDGMYTEDSA-N
MW390.89 g/mol
LogP4.62
Rot. Bonds6

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

1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (PubChem CID 68734119) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
PubChem CID68734119
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O
InChIInChI=1S/C21H24ClFN2O2/c1-15(16-3-7-18(22)8-4-16)25-13-12-21(11-2-14-26,24-20(25)27)17-5-9-19(23)10-6-17/h3-10,15,26H,2,11-14H2,1H3,(H,24,27)/t15-,21?/m0/s1
InChIKeyQCIZUNWRIKSICP-ZDGMYTEDSA-N
XLogP4.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yl-2H-pyrrole-1-carboxamide
CID 24905912
(5S)-3-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-1-ium-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 44629684
3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1,3-diazaspiro[5.5]undecan-2-one
CID 56595806
(S)-5-{3-[(p-chlorophenyl)methyl]ureido}-3-phenyl-1-pentanol
CID 99872953
4-[(4-chlorophenyl)methyl]-N-(2-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 26322667
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11525115
(4R)-4-(4-fluorophenyl)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 25265682
(R)-1-((S)-3,3-dimethylbutan-2-yl)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)tetrahydropyrimidin-2(1H)-one
CID 42642397
(4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
CID 59627228
(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one
CID 59627229
(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 59627233
(R)-1-((S)-1-(2',4'-difluorobiphenyl-4-yl)ethyl)-4-(4-fluorophenyl)-4-(3-hydroxypropyl)tetrahydropyrimidin-2(1H)-one
CID 59627239

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (CID 68734119) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CCC(CCCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The InChIKey is QCIZUNWRIKSICP-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c1-15(16-3-7-18(22)8-4-16)25-13-12-21(11-2-14-26,24-20(25)27)17-5-9-19(23)10-6-17/h3-10,15,26H,2,11-14H2,1H3,(H,24,27)/t15-,21?/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one has a molecular weight of 390.89 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is sourced from PubChem (CID 68734119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).