(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one

C21H15FN2O4 — CID 71527672

IUPAC(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)[C@@]1(F)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C21H15FN2O4/c22-21(19(23-28-20(21)25)15-7-2-1-3-8-15)18(13-24(26)27)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18H,13H2/t18-,21+/m1/s1
InChIKeyUOVVESUOYYCIAT-NQIIRXRSSA-N
MW378.36 g/mol
LogP3.87
Rot. Bonds5

About (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one

(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one (PubChem CID 71527672) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
PubChem CID71527672
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)[C@@]1(F)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1
InChIInChI=1S/C21H15FN2O4/c22-21(19(23-28-20(21)25)15-7-2-1-3-8-15)18(13-24(26)27)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18H,13H2/t18-,21+/m1/s1
InChIKeyUOVVESUOYYCIAT-NQIIRXRSSA-N
XLogP3.87
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one (CID 71527672) is (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)[C@@]1(F)[C@H](C[N+](=O)[O-])c1ccc2ccccc2c1.
What is the InChIKey of (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is UOVVESUOYYCIAT-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H15FN2O4/c22-21(19(23-28-20(21)25)15-7-2-1-3-8-15)18(13-24(26)27)17-11-10-14-6-4-5-9-16(14)12-17/h1-12,18H,13H2/t18-,21+/m1/s1.
What are the key properties of (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one?
(4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 378.36 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-fluoro-4-[(1S)-1-naphthalen-2-yl-2-nitroethyl]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 71527672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).