3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea

C28H28F3N3O3 — CID 53473397

IUPAC3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-2-15-33-26(32)35)21-7-9-22(29)10-8-21/h3-12,17-18H,2,13-16H2,1H3,(H3,32,33,35)/t18-,28+/m0/s1
InChIKeyMSQIRKAOYTVRLM-XDBZFTIUSA-N
MW511.54 g/mol
LogP6.02
Rot. Bonds8

About 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea

3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea (PubChem CID 53473397) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea
PubChem CID53473397
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-2-15-33-26(32)35)21-7-9-22(29)10-8-21/h3-12,17-18H,2,13-16H2,1H3,(H3,32,33,35)/t18-,28+/m0/s1
InChIKeyMSQIRKAOYTVRLM-XDBZFTIUSA-N
XLogP6.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea 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 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea?
The IUPAC name of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea (CID 53473397) is 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea?
The InChIKey is MSQIRKAOYTVRLM-XDBZFTIUSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)34-16-14-28(37-27(34)36,13-2-15-33-26(32)35)21-7-9-22(29)10-8-21/h3-12,17-18H,2,13-16H2,1H3,(H3,32,33,35)/t18-,28+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea?
3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea has a molecular weight of 511.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propylurea is sourced from PubChem (CID 53473397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).