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

C27H29FN2O2 — CID 59627229

IUPAC(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2ccccc2)NC1=O
InChIInChI=1S/C27H29FN2O2/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)30-18-17-27(16-5-19-31,29-26(30)32)24-6-3-2-4-7-24/h2-4,6-15,20,31H,5,16-19H2,1H3,(H,29,32)/t20-,27-/m0/s1
InChIKeyBWCWPIIVYWOSFR-DCFHFQCYSA-N
MW432.54 g/mol
LogP5.64
Rot. Bonds7

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

(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one (PubChem CID 59627229) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one
PubChem CID59627229
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2ccccc2)NC1=O
InChIInChI=1S/C27H29FN2O2/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)30-18-17-27(16-5-19-31,29-26(30)32)24-6-3-2-4-7-24/h2-4,6-15,20,31H,5,16-19H2,1H3,(H,29,32)/t20-,27-/m0/s1
InChIKeyBWCWPIIVYWOSFR-DCFHFQCYSA-N
XLogP5.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one?
The IUPAC name of (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one (CID 59627229) is (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCO)(c2ccccc2)NC1=O.
What is the InChIKey of (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one?
The InChIKey is BWCWPIIVYWOSFR-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-20(21-8-10-22(11-9-21)23-12-14-25(28)15-13-23)30-18-17-27(16-5-19-31,29-26(30)32)24-6-3-2-4-7-24/h2-4,6-15,20,31H,5,16-19H2,1H3,(H,29,32)/t20-,27-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one?
(4S)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one has a molecular weight of 432.54 g/mol, XLogP of 5.64, 7 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-(4-fluorophenyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenyl-1,3-diazinan-2-one is sourced from PubChem (CID 59627229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).