(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine

C21H25NO2 — CID 122380544

IUPAC(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESCOc1ccc([C@H]2CN=C(C(C)(C)C)O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-21(2,3)20-22-14-18(15-10-12-17(23-4)13-11-15)19(24-20)16-8-6-5-7-9-16/h5-13,18-19H,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyHYHPDIXTLDUCAD-RTBURBONSA-N
MW323.44 g/mol
LogP4.99
Rot. Bonds3

About (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine

(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine (PubChem CID 122380544) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine.

Molecular Properties

Compound Name(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
PubChem CID122380544
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine
SMILESCOc1ccc([C@H]2CN=C(C(C)(C)C)O[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C21H25NO2/c1-21(2,3)20-22-14-18(15-10-12-17(23-4)13-11-15)19(24-20)16-8-6-5-7-9-16/h5-13,18-19H,14H2,1-4H3/t18-,19-/m1/s1
InChIKeyHYHPDIXTLDUCAD-RTBURBONSA-N
XLogP4.99
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine?
The IUPAC name of (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine (CID 122380544) is (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine.
What is the SMILES notation for (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine?
The canonical SMILES for (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine is COc1ccc([C@H]2CN=C(C(C)(C)C)O[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine?
The InChIKey is HYHPDIXTLDUCAD-RTBURBONSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)20-22-14-18(15-10-12-17(23-4)13-11-15)19(24-20)16-8-6-5-7-9-16/h5-13,18-19H,14H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine?
(5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine has a molecular weight of 323.44 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-tert-butyl-5-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4H-1,3-oxazine is sourced from PubChem (CID 122380544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).