methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate

C28H27F3N2O4 — CID 68723392

IUPACmethyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate
SMILESCOC(=O)NCCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C28H27F3N2O4/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-14-28(37-27(33)35,13-15-32-26(34)36-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)
InChIKeyKNIAWIYBGOQDSH-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.32
Rot. Bonds7

About methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate

methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate (PubChem CID 68723392) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate
PubChem CID68723392
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Namemethyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate
SMILESCOC(=O)NCCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIInChI=1S/C28H27F3N2O4/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-14-28(37-27(33)35,13-15-32-26(34)36-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H,32,34)
InChIKeyKNIAWIYBGOQDSH-UHFFFAOYSA-N
XLogP6.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate (CID 68723392) is methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate is COC(=O)NCCC1(c2ccc(F)cc2)CCN(C(C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.
What is the InChIKey of methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate?
The InChIKey is KNIAWIYBGOQDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-18(19-3-5-20(6-4-19)24-12-11-23(30)17-25(24)31)33-16-14-28(37-27(33)35,13-15-32-26(34)36-2)21-7-9-22(29)10-8-21/h3-12,17-18H,13-16H2,1-2H3,(H,32,34).
What are the key properties of methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate?
methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate has a molecular weight of 512.53 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]ethyl]carbamate is sourced from PubChem (CID 68723392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).