(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C18H18FNOSe — CID 165179461

IUPAC(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESFC1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1
InChIInChI=1S/C18H18FNOSe/c19-18(22-16-9-5-2-6-10-16)11-15-12-21-17(20(15)13-18)14-7-3-1-4-8-14/h1-10,15,17H,11-13H2/t15-,17+,18?/m0/s1
InChIKeyUXDHQXIDQZBXLV-CTDRKSARSA-N
MW362.31 g/mol
LogP2.49
Rot. Bonds3

About (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 165179461) has the molecular formula C18H18FNOSe and a molecular weight of 362.31 g/mol. Its IUPAC name is (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID165179461
Molecular FormulaC18H18FNOSe
Molecular Weight362.31 g/mol
Exact Mass363.05
IUPAC Name(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESFC1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1
InChIInChI=1S/C18H18FNOSe/c19-18(22-16-9-5-2-6-10-16)11-15-12-21-17(20(15)13-18)14-7-3-1-4-8-14/h1-10,15,17H,11-13H2/t15-,17+,18?/m0/s1
InChIKeyUXDHQXIDQZBXLV-CTDRKSARSA-N
XLogP2.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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[(3R,5S)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 16722711
[(3R,5R)-3,5-bis(4-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 44597741
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
2-Phenyl-3-propan-2-yl-1,3-oxazolidine
CID 254611
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
meso-GS 164
CID 9884060
Oxazolidine, 2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-, (2R,4S,5S)-
CID 12192955
(2S,4S,5S)-2-(4-fluorophenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
CID 12192956
1-Benzyl-2-(1-fluoro-4-phenylmethoxybut-1-enyl)pyrrolidine
CID 134848718
3-(4-Fluorobenzyl)-5-phenyl-1,3-oxazolidine
CID 138756946

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 165179461) is (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is FC1([Se]c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N2C1.
What is the InChIKey of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is UXDHQXIDQZBXLV-CTDRKSARSA-N. The full InChI is InChI=1S/C18H18FNOSe/c19-18(22-16-9-5-2-6-10-16)11-15-12-21-17(20(15)13-18)14-7-3-1-4-8-14/h1-10,15,17H,11-13H2/t15-,17+,18?/m0/s1.
What are the key properties of (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
(3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 362.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-6-fluoro-3-phenyl-6-phenylselanyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 165179461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).