2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole

C21H21FN2O — CID 91680169

IUPAC2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4cccc(F)c4)CC3)oc2cc1C
InChIInChI=1S/C21H21FN2O/c1-14-10-19-20(11-15(14)2)25-21(23-19)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16/h3-6,10-12H,7-9,13H2,1-2H3
InChIKeyFDVUWDVPVWUNLK-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.87
Rot. Bonds3

About 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole

2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 91680169) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID91680169
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4cccc(F)c4)CC3)oc2cc1C
InChIInChI=1S/C21H21FN2O/c1-14-10-19-20(11-15(14)2)25-21(23-19)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16/h3-6,10-12H,7-9,13H2,1-2H3
InChIKeyFDVUWDVPVWUNLK-UHFFFAOYSA-N
XLogP4.87
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (CID 91680169) is 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(C3=CCN(Cc4cccc(F)c4)CC3)oc2cc1C.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is FDVUWDVPVWUNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-14-10-19-20(11-15(14)2)25-21(23-19)17-6-8-24(9-7-17)13-16-4-3-5-18(22)12-16/h3-6,10-12H,7-9,13H2,1-2H3.
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 336.41 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 91680169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).