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

C21H20ClFN2O — CID 91680141

IUPAC2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4ccc(F)cc4Cl)CC3)oc2cc1C
InChIInChI=1S/C21H20ClFN2O/c1-13-9-19-20(10-14(13)2)26-21(24-19)15-5-7-25(8-6-15)12-16-3-4-17(23)11-18(16)22/h3-5,9-11H,6-8,12H2,1-2H3
InChIKeyXUKRMOMMKZDLON-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.53
Rot. Bonds3

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

2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 91680141) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID91680141
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4ccc(F)cc4Cl)CC3)oc2cc1C
InChIInChI=1S/C21H20ClFN2O/c1-13-9-19-20(10-14(13)2)26-21(24-19)15-5-7-25(8-6-15)12-16-3-4-17(23)11-18(16)22/h3-5,9-11H,6-8,12H2,1-2H3
InChIKeyXUKRMOMMKZDLON-UHFFFAOYSA-N
XLogP5.53
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (CID 91680141) is 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(C3=CCN(Cc4ccc(F)cc4Cl)CC3)oc2cc1C.
What is the InChIKey of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is XUKRMOMMKZDLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c1-13-9-19-20(10-14(13)2)26-21(24-19)15-5-7-25(8-6-15)12-16-3-4-17(23)11-18(16)22/h3-5,9-11H,6-8,12H2,1-2H3.
What are the key properties of 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 370.86 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 91680141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).