(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

C26H23F2NO5 — CID 122484641

IUPAC(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESCOc1ccc([C@H]2O[C@@H](c3ccc(OC)c(F)c3)N3C2C(=O)OC[C@@H]3c2ccccc2)cc1F
InChIInChI=1S/C26H23F2NO5/c1-31-21-10-8-16(12-18(21)27)24-23-26(30)33-14-20(15-6-4-3-5-7-15)29(23)25(34-24)17-9-11-22(32-2)19(28)13-17/h3-13,20,23-25H,14H2,1-2H3/t20-,23?,24-,25+/m1/s1
InChIKeyJMOCIZSNDOZXSV-QLKXDWOZSA-N
MW467.47 g/mol
LogP4.72
Rot. Bonds5

About (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one

(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (PubChem CID 122484641) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.

Molecular Properties

Compound Name(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
PubChem CID122484641
Molecular FormulaC26H23F2NO5
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one
SMILESCOc1ccc([C@H]2O[C@@H](c3ccc(OC)c(F)c3)N3C2C(=O)OC[C@@H]3c2ccccc2)cc1F
InChIInChI=1S/C26H23F2NO5/c1-31-21-10-8-16(12-18(21)27)24-23-26(30)33-14-20(15-6-4-3-5-7-15)29(23)25(34-24)17-9-11-22(32-2)19(28)13-17/h3-13,20,23-25H,14H2,1-2H3/t20-,23?,24-,25+/m1/s1
InChIKeyJMOCIZSNDOZXSV-QLKXDWOZSA-N
XLogP4.72
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The IUPAC name of (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one (CID 122484641) is (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one.
What is the SMILES notation for (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The canonical SMILES for (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(F)c3)N3C2C(=O)OC[C@@H]3c2ccccc2)cc1F.
What is the InChIKey of (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
The InChIKey is JMOCIZSNDOZXSV-QLKXDWOZSA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-31-21-10-8-16(12-18(21)27)24-23-26(30)33-14-20(15-6-4-3-5-7-15)29(23)25(34-24)17-9-11-22(32-2)19(28)13-17/h3-13,20,23-25H,14H2,1-2H3/t20-,23?,24-,25+/m1/s1.
What are the key properties of (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one?
(1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one has a molecular weight of 467.47 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1,3-bis(3-fluoro-4-methoxyphenyl)-5-phenyl-3,5,6,8a-tetrahydro-1H-[1,3]oxazolo[4,3-c][1,4]oxazin-8-one is sourced from PubChem (CID 122484641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).