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

C20H22ClFN2O2 — CID 59627228

IUPAC(4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](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)/t14-,20-/m0/s1
InChIKeyQLCKOLMCGHMETH-XOBRGWDASA-N
MW376.86 g/mol
LogP4.23
Rot. Bonds5

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

(4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one (PubChem CID 59627228) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
PubChem CID59627228
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](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)/t14-,20-/m0/s1
InChIKeyQLCKOLMCGHMETH-XOBRGWDASA-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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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The IUPAC name of (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one (CID 59627228) is (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
The InChIKey is QLCKOLMCGHMETH-XOBRGWDASA-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)/t14-,20-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one?
(4S)-1-[(1S)-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 (4S)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 59627228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).