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

C27H26F3N3O3 — CID 53473321

IUPAC2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F3N3O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)33-15-13-27(36-26(33)35,12-14-32-25(31)34)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H3,31,32,34)/t17-,27+/m0/s1
InChIKeyCJSISZXPMQBPSZ-CBZJRKILSA-N
MW497.52 g/mol
LogP5.63
Rot. Bonds7

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

2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea (PubChem CID 53473321) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea.

Molecular Properties

Compound Name2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea
PubChem CID53473321
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC Name2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H26F3N3O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)33-15-13-27(36-26(33)35,12-14-32-25(31)34)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H3,31,32,34)/t17-,27+/m0/s1
InChIKeyCJSISZXPMQBPSZ-CBZJRKILSA-N
XLogP5.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea?
The IUPAC name of 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea (CID 53473321) is 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea.
What is the SMILES notation for 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea?
The canonical SMILES for 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(N)=O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea?
The InChIKey is CJSISZXPMQBPSZ-CBZJRKILSA-N. The full InChI is InChI=1S/C27H26F3N3O3/c1-17(18-2-4-19(5-3-18)23-11-10-22(29)16-24(23)30)33-15-13-27(36-26(33)35,12-14-32-25(31)34)20-6-8-21(28)9-7-20/h2-11,16-17H,12-15H2,1H3,(H3,31,32,34)/t17-,27+/m0/s1.
What are the key properties of 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea?
2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea has a molecular weight of 497.52 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethylurea is sourced from PubChem (CID 53473321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).