1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one

C22H23NO2 — CID 132577168

IUPAC1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO2/c1-15(2)12-20(24)18-14-23-19-10-6-7-11-21(19)25-22(23)13-17(18)16-8-4-3-5-9-16/h3-11,14-15,17,22H,12-13H2,1-2H3/t17-,22+/m0/s1
InChIKeyMPPXEYLUORSGLF-HTAPYJJXSA-N
MW333.43 g/mol
LogP4.90
Rot. Bonds4

About 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one

1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one (PubChem CID 132577168) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one
PubChem CID132577168
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO2/c1-15(2)12-20(24)18-14-23-19-10-6-7-11-21(19)25-22(23)13-17(18)16-8-4-3-5-9-16/h3-11,14-15,17,22H,12-13H2,1-2H3/t17-,22+/m0/s1
InChIKeyMPPXEYLUORSGLF-HTAPYJJXSA-N
XLogP4.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one (CID 132577168) is 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1=CN2c3ccccc3O[C@@H]2C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one?
The InChIKey is MPPXEYLUORSGLF-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15(2)12-20(24)18-14-23-19-10-6-7-11-21(19)25-22(23)13-17(18)16-8-4-3-5-9-16/h3-11,14-15,17,22H,12-13H2,1-2H3/t17-,22+/m0/s1.
What are the key properties of 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one?
1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one has a molecular weight of 333.43 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4aR)-3-phenyl-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazol-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 132577168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).