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

C21H24ClFN2O2 — CID 59627233

IUPAC(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](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-YCRPNKLZSA-N
MW390.89 g/mol
LogP4.62
Rot. Bonds6

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

(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (PubChem CID 59627233) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
PubChem CID59627233
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@](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-YCRPNKLZSA-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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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The IUPAC name of (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one (CID 59627233) is (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one.
What is the SMILES notation for (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The canonical SMILES for (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is C[C@@H](c1ccc(Cl)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)NC1=O.
What is the InChIKey of (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
The InChIKey is QCIZUNWRIKSICP-YCRPNKLZSA-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 (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one?
(4R)-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 (4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one is sourced from PubChem (CID 59627233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).