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

C29H30F3N3O3 — CID 53473483

IUPAC1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea
SMILESCNC(=O)NCCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C29H30F3N3O3/c1-19(20-4-6-21(7-5-20)25-13-12-24(31)18-26(25)32)35-17-15-29(38-28(35)37,14-3-16-34-27(36)33-2)22-8-10-23(30)11-9-22/h4-13,18-19H,3,14-17H2,1-2H3,(H2,33,34,36)/t19-,29+/m0/s1
InChIKeyRPFNAAPDFSAIEH-ADXZGYQBSA-N
MW525.57 g/mol
LogP6.28
Rot. Bonds8

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

1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea (PubChem CID 53473483) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea.

Molecular Properties

Compound Name1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea
PubChem CID53473483
Molecular FormulaC29H30F3N3O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea
SMILESCNC(=O)NCCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C29H30F3N3O3/c1-19(20-4-6-21(7-5-20)25-13-12-24(31)18-26(25)32)35-17-15-29(38-28(35)37,14-3-16-34-27(36)33-2)22-8-10-23(30)11-9-22/h4-13,18-19H,3,14-17H2,1-2H3,(H2,33,34,36)/t19-,29+/m0/s1
InChIKeyRPFNAAPDFSAIEH-ADXZGYQBSA-N
XLogP6.28
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea 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 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea?
The IUPAC name of 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea (CID 53473483) is 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea.
What is the SMILES notation for 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea?
The canonical SMILES for 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea is CNC(=O)NCCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea?
The InChIKey is RPFNAAPDFSAIEH-ADXZGYQBSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-19(20-4-6-21(7-5-20)25-13-12-24(31)18-26(25)32)35-17-15-29(38-28(35)37,14-3-16-34-27(36)33-2)22-8-10-23(30)11-9-22/h4-13,18-19H,3,14-17H2,1-2H3,(H2,33,34,36)/t19-,29+/m0/s1.
What are the key properties of 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea?
1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea has a molecular weight of 525.57 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propyl]-3-methylurea is sourced from PubChem (CID 53473483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).