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

C21H25FN2O3 — CID 59627216

IUPAC(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
SMILESCOc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C21H25FN2O3/c1-15(16-3-9-19(27-2)10-4-16)24-13-11-21(12-14-25,23-20(24)26)17-5-7-18(22)8-6-17/h3-10,15,25H,11-14H2,1-2H3,(H,23,26)/t15-,21-/m0/s1
InChIKeyLFBLXBZNMMITTO-BTYIYWSLSA-N
MW372.44 g/mol
LogP3.59
Rot. Bonds6

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

(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one (PubChem CID 59627216) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
PubChem CID59627216
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
SMILESCOc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)NC2=O)cc1
InChIInChI=1S/C21H25FN2O3/c1-15(16-3-9-19(27-2)10-4-16)24-13-11-21(12-14-25,23-20(24)26)17-5-7-18(22)8-6-17/h3-10,15,25H,11-14H2,1-2H3,(H,23,26)/t15-,21-/m0/s1
InChIKeyLFBLXBZNMMITTO-BTYIYWSLSA-N
XLogP3.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one?
The IUPAC name of (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one (CID 59627216) is (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one is COc1ccc([C@H](C)N2CC[C@](CCO)(c3ccc(F)cc3)NC2=O)cc1.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one?
The InChIKey is LFBLXBZNMMITTO-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-15(16-3-9-19(27-2)10-4-16)24-13-11-21(12-14-25,23-20(24)26)17-5-7-18(22)8-6-17/h3-10,15,25H,11-14H2,1-2H3,(H,23,26)/t15-,21-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one?
(4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one has a molecular weight of 372.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-4-(2-hydroxyethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one is sourced from PubChem (CID 59627216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).