(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

C28H29F3N2O2 — CID 58109381

IUPAC(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN(C)C)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H29F3N2O2/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(35-27(33)34,14-16-32(2)3)22-8-10-23(29)11-9-22/h4-13,18-19H,14-17H2,1-3H3/t19-,28+/m0/s1
InChIKeyPGSFCPKXIINFHZ-HMILPKGGSA-N
MW482.55 g/mol
LogP6.52
Rot. Bonds7

About (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one

(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 58109381) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID58109381
Molecular FormulaC28H29F3N2O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN(C)C)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C28H29F3N2O2/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(35-27(33)34,14-16-32(2)3)22-8-10-23(29)11-9-22/h4-13,18-19H,14-17H2,1-3H3/t19-,28+/m0/s1
InChIKeyPGSFCPKXIINFHZ-HMILPKGGSA-N
XLogP6.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 58109381) is (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN(C)C)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is PGSFCPKXIINFHZ-HMILPKGGSA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-19(20-4-6-21(7-5-20)25-13-12-24(30)18-26(25)31)33-17-15-28(35-27(33)34,14-16-32(2)3)22-8-10-23(29)11-9-22/h4-13,18-19H,14-17H2,1-3H3/t19-,28+/m0/s1.
What are the key properties of (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 482.55 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-[2-(dimethylamino)ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).