fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one

C30H33F3N2O2 — CID 143755157

IUPACfluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCN2CCC(F)C2)OC1=O.Fc1ccccc1
InChIInChI=1S/C24H28F2N2O2.C6H5F/c1-17(18-2-4-19(5-3-18)20-6-8-21(25)9-7-20)28-15-12-23(30-24(28)29)11-14-27-13-10-22(26)16-27;7-6-4-2-1-3-5-6/h2-9,17,22-23H,10-16H2,1H3;1-5H
InChIKeySBSBJRBHBONCQC-UHFFFAOYSA-N
MW510.60 g/mol
LogP7.02
Rot. Bonds6

About fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one

fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one (PubChem CID 143755157) has the molecular formula C30H33F3N2O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Namefluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one
PubChem CID143755157
Molecular FormulaC30H33F3N2O2
Molecular Weight510.60 g/mol
Exact Mass510.25
IUPAC Namefluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one
SMILESCC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCN2CCC(F)C2)OC1=O.Fc1ccccc1
InChIInChI=1S/C24H28F2N2O2.C6H5F/c1-17(18-2-4-19(5-3-18)20-6-8-21(25)9-7-20)28-15-12-23(30-24(28)29)11-14-27-13-10-22(26)16-27;7-6-4-2-1-3-5-6/h2-9,17,22-23H,10-16H2,1H3;1-5H
InChIKeySBSBJRBHBONCQC-UHFFFAOYSA-N
XLogP7.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one?
The IUPAC name of fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one (CID 143755157) is fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one.
What is the SMILES notation for fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one?
The canonical SMILES for fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one is CC(c1ccc(-c2ccc(F)cc2)cc1)N1CCC(CCN2CCC(F)C2)OC1=O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one?
The InChIKey is SBSBJRBHBONCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2.C6H5F/c1-17(18-2-4-19(5-3-18)20-6-8-21(25)9-7-20)28-15-12-23(30-24(28)29)11-14-27-13-10-22(26)16-27;7-6-4-2-1-3-5-6/h2-9,17,22-23H,10-16H2,1H3;1-5H.
What are the key properties of fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one?
fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one has a molecular weight of 510.60 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 143755157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).