(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C22H21FN2O4 — CID 139911622

IUPAC(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H21FN2O4/c1-22(2)19(11-14-7-4-3-5-8-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-9-6-10-16(23)12-15/h3-10,12,18-19H,11,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyLQNUXFIWFGGRGR-OALUTQOASA-N
MW396.42 g/mol
LogP3.69
Rot. Bonds4

About (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 139911622) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID139911622
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Name(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H21FN2O4/c1-22(2)19(11-14-7-4-3-5-8-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-9-6-10-16(23)12-15/h3-10,12,18-19H,11,13H2,1-2H3/t18-,19-/m0/s1
InChIKeyLQNUXFIWFGGRGR-OALUTQOASA-N
XLogP3.69
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2,6-dimethylpiperidine
CID 3236925
1-{[3-(4-Fluorophenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}-2-methylpiperidine
CID 3238468
[3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-methylpiperidin-1-yl)methanone
CID 3235728
Ethyl 4-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 5308699
3-(3-fluorophenyl)-N-[2-(4-methylphenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16682031
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
N,N-diethyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095773
Ethyl 4-{[3-(2-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1-piperazinecarboxylate
CID 17095819
N-cyclohexyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619785
4-Benzyl-1-{[3-(4-fluorophenyl)-4,5-dihydro-5-isoxazolyl]carbonyl}piperidine
CID 17095775
[3-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl](4-methylpiperidin-1-yl)methanone
CID 17095798
(2,6-Dimethylpiperidin-1-yl)[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 17095800

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 139911622) is (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is LQNUXFIWFGGRGR-OALUTQOASA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-22(2)19(11-14-7-4-3-5-8-14)25(21(27)28-22)20(26)18-13-17(24-29-18)15-9-6-10-16(23)12-15/h3-10,12,18-19H,11,13H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 396.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 139911622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).