1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C17H18FNO3 — CID 7121808

IUPAC1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C17H18FNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDWXONTTXPOFYOP-YESZJQIVSA-N
MW303.33 g/mol
LogP2.77
Rot. Bonds2

About 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 7121808) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID7121808
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Name1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C17H18FNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDWXONTTXPOFYOP-YESZJQIVSA-N
XLogP2.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 7121808) is 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@H]1[C@@H](c2ccc(F)cc2)c2c(noc2C)C[C@@]1(C)O.
What is the InChIKey of 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is DWXONTTXPOFYOP-YESZJQIVSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-9(20)16-15(11-4-6-12(18)7-5-11)14-10(2)22-19-13(14)8-17(16,3)21/h4-7,15-16,21H,8H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 303.33 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S,6R)-4-(4-fluorophenyl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 7121808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).