(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one

C19H18F2N2O2 — CID 67271886

IUPAC(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@@H]2Cc3ccccc3CN2)O1
InChIInChI=1S/C19H18F2N2O2/c20-14-5-11(6-15(21)9-14)7-17-18(25-19(24)23-17)16-8-12-3-1-2-4-13(12)10-22-16/h1-6,9,16-18,22H,7-8,10H2,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyIBKSNZDLJCOABR-OKZBNKHCSA-N
MW344.36 g/mol
LogP2.70
Rot. Bonds3

About (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one

(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one (PubChem CID 67271886) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one
PubChem CID67271886
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@@H]2Cc3ccccc3CN2)O1
InChIInChI=1S/C19H18F2N2O2/c20-14-5-11(6-15(21)9-14)7-17-18(25-19(24)23-17)16-8-12-3-1-2-4-13(12)10-22-16/h1-6,9,16-18,22H,7-8,10H2,(H,23,24)/t16-,17-,18+/m0/s1
InChIKeyIBKSNZDLJCOABR-OKZBNKHCSA-N
XLogP2.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Snap-7915
CID 9830741
(4S,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71452768
(4R,5R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 53779053
(4R,5S)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-5-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
CID 102012413
(2S,7S,11bS)-7-phenylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281109
(2S,7R,11bS)-7-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281110
(2S,7S,11bS)-7-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281129
(2R,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281188
(2S,11bS)-6-methylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281235
(2R,3S,11bS)-3-ethylspiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281236
(2S,11bS)-spiro[1,3,4,6,7,11b-hexahydrobenzo[a]quinolizine-2,5'-1,3-oxazolidine]-2'-one
CID 44281248
(5S,10bS)-9-fluoro-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 164675901

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one (CID 67271886) is (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one is O=C1N[C@@H](Cc2cc(F)cc(F)c2)[C@@H]([C@@H]2Cc3ccccc3CN2)O1.
What is the InChIKey of (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is IBKSNZDLJCOABR-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c20-14-5-11(6-15(21)9-14)7-17-18(25-19(24)23-17)16-8-12-3-1-2-4-13(12)10-22-16/h1-6,9,16-18,22H,7-8,10H2,(H,23,24)/t16-,17-,18+/m0/s1.
What are the key properties of (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one?
(4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 344.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(3,5-difluorophenyl)methyl]-5-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67271886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).