2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone

C141H132ClF3N12O9 — CID 158225167

IUPAC2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone
SMILESCc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1.Cc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Cc1ccc(C(=O)C2CCc3oc(-c4ccc(F)cc4)nc3C2)cc1.Cc1cccc(C(=O)C2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Clc1cccc(-c2nc3c(o2)CCC(Cc2ccccn2)C3)c1
InChIInChI=1S/C21H18FNO2.C21H20FNO.C20H19FN2O.C20H18N2O2.2C20H20N2O.C19H17ClN2O/c1-13-2-4-14(5-3-13)20(24)16-8-11-19-18(12-16)23-21(25-19)15-6-9-17(22)10-7-15;1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15;1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17;1-13-5-4-6-14(11-13)19(23)15-8-9-16-18(12-15)24-20(22-16)17-7-2-3-10-21-17;1-14-5-4-6-15(11-14)12-16-8-9-17-19(13-16)23-20(22-17)18-7-2-3-10-21-18;1-14-5-4-6-15(11-14)12-16-8-9-19-18(13-16)22-20(23-19)17-7-2-3-10-21-17;20-15-5-3-4-14(12-15)19-22-17-11-13(7-8-18(17)23-19)10-16-6-1-2-9-21-16/h2-7,9-10,16H,8,11-12H2,1H3;2-6,9-10,12,16H,7-8,11,13H2,1H3;2-4,7-9,11,14H,5-6,10,12H2,1H3;2-7,10-11,15H,8-9,12H2,1H3;2*2-7,10-11,16H,8-9,12-13H2,1H3;1-6,9,12-13H,7-8,10-11H2
InChIKeyGDSARQXFYPPAAA-UHFFFAOYSA-N
MW2231.13 g/mol
LogP31.85
Rot. Bonds21

About 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone

2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone (PubChem CID 158225167) has the molecular formula C141H132ClF3N12O9 and a molecular weight of 2231.13 g/mol. Its IUPAC name is 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone.

Molecular Properties

Compound Name2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone
PubChem CID158225167
Molecular FormulaC141H132ClF3N12O9
Molecular Weight2231.13 g/mol
Exact Mass2228.99
IUPAC Name2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone
SMILESCc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1.Cc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Cc1ccc(C(=O)C2CCc3oc(-c4ccc(F)cc4)nc3C2)cc1.Cc1cccc(C(=O)C2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Clc1cccc(-c2nc3c(o2)CCC(Cc2ccccn2)C3)c1
InChIInChI=1S/C21H18FNO2.C21H20FNO.C20H19FN2O.C20H18N2O2.2C20H20N2O.C19H17ClN2O/c1-13-2-4-14(5-3-13)20(24)16-8-11-19-18(12-16)23-21(25-19)15-6-9-17(22)10-7-15;1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15;1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17;1-13-5-4-6-14(11-13)19(23)15-8-9-16-18(12-15)24-20(22-16)17-7-2-3-10-21-17;1-14-5-4-6-15(11-14)12-16-8-9-17-19(13-16)23-20(22-17)18-7-2-3-10-21-18;1-14-5-4-6-15(11-14)12-16-8-9-19-18(13-16)22-20(23-19)17-7-2-3-10-21-17;20-15-5-3-4-14(12-15)19-22-17-11-13(7-8-18(17)23-19)10-16-6-1-2-9-21-16/h2-7,9-10,16H,8,11-12H2,1H3;2-6,9-10,12,16H,7-8,11,13H2,1H3;2-4,7-9,11,14H,5-6,10,12H2,1H3;2-7,10-11,15H,8-9,12H2,1H3;2*2-7,10-11,16H,8-9,12-13H2,1H3;1-6,9,12-13H,7-8,10-11H2
InChIKeyGDSARQXFYPPAAA-UHFFFAOYSA-N
XLogP31.85
TPSA280.80 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002231.13
LogP ≤ 531.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone?
The IUPAC name of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone (CID 158225167) is 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone.
What is the SMILES notation for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone?
The canonical SMILES for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone is Cc1cc(F)cc(C2CCc3oc(Cc4ccccc4)nc3C2)c1.Cc1cc(F)cc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Cc1ccc(C(=O)C2CCc3oc(-c4ccc(F)cc4)nc3C2)cc1.Cc1cccc(C(=O)C2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3nc(-c4ccccn4)oc3C2)c1.Cc1cccc(CC2CCc3oc(-c4ccccn4)nc3C2)c1.Clc1cccc(-c2nc3c(o2)CCC(Cc2ccccn2)C3)c1.
What is the InChIKey of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone?
The InChIKey is GDSARQXFYPPAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO2.C21H20FNO.C20H19FN2O.C20H18N2O2.2C20H20N2O.C19H17ClN2O/c1-13-2-4-14(5-3-13)20(24)16-8-11-19-18(12-16)23-21(25-19)15-6-9-17(22)10-7-15;1-14-9-17(12-18(22)10-14)16-7-8-20-19(13-16)23-21(24-20)11-15-5-3-2-4-6-15;1-13-8-15(11-16(21)9-13)10-14-5-6-19-18(12-14)23-20(24-19)17-4-2-3-7-22-17;1-13-5-4-6-14(11-13)19(23)15-8-9-16-18(12-15)24-20(22-16)17-7-2-3-10-21-17;1-14-5-4-6-15(11-14)12-16-8-9-17-19(13-16)23-20(22-17)18-7-2-3-10-21-18;1-14-5-4-6-15(11-14)12-16-8-9-19-18(13-16)22-20(23-19)17-7-2-3-10-21-17;20-15-5-3-4-14(12-15)19-22-17-11-13(7-8-18(17)23-19)10-16-6-1-2-9-21-16/h2-7,9-10,16H,8,11-12H2,1H3;2-6,9-10,12,16H,7-8,11,13H2,1H3;2-4,7-9,11,14H,5-6,10,12H2,1H3;2-7,10-11,15H,8-9,12H2,1H3;2*2-7,10-11,16H,8-9,12-13H2,1H3;1-6,9,12-13H,7-8,10-11H2.
What are the key properties of 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone?
2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone has a molecular weight of 2231.13 g/mol, XLogP of 31.85, 21 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;2-(3-chlorophenyl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzoxazole;5-[(3-fluoro-5-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;[2-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-5-yl]-(4-methylphenyl)methanone;5-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;6-[(3-methylphenyl)methyl]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole;(3-methylphenyl)-(2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazol-6-yl)methanone is sourced from PubChem (CID 158225167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).