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

C27H27F3N2O2 — CID 53473396

IUPAC(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-2-15-31,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18H,2,13-16,31H2,1H3/t18-,27+/m0/s1
InChIKeyCMLGYKTUOFEFSU-XRHLQHRESA-N
MW468.52 g/mol
LogP6.31
Rot. Bonds7

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

(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (PubChem CID 53473396) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
PubChem CID53473396
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCN)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-2-15-31,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18H,2,13-16,31H2,1H3/t18-,27+/m0/s1
InChIKeyCMLGYKTUOFEFSU-XRHLQHRESA-N
XLogP6.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one (CID 53473396) is (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCN)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
The InChIKey is CMLGYKTUOFEFSU-XRHLQHRESA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)32-16-14-27(13-2-15-31,34-26(32)33)21-7-9-22(28)10-8-21/h3-12,17-18H,2,13-16,31H2,1H3/t18-,27+/m0/s1.
What are the key properties of (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one?
(6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one has a molecular weight of 468.52 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(3-aminopropyl)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 53473396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).