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

C21H21FN2O — CID 91680151

IUPAC2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4ccccc4F)CC3)oc2cc1C
InChIInChI=1S/C21H21FN2O/c1-14-11-19-20(12-15(14)2)25-21(23-19)16-7-9-24(10-8-16)13-17-5-3-4-6-18(17)22/h3-7,11-12H,8-10,13H2,1-2H3
InChIKeyNACGQVKYJCMDBM-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.87
Rot. Bonds3

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

2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (PubChem CID 91680151) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
PubChem CID91680151
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
SMILESCc1cc2nc(C3=CCN(Cc4ccccc4F)CC3)oc2cc1C
InChIInChI=1S/C21H21FN2O/c1-14-11-19-20(12-15(14)2)25-21(23-19)16-7-9-24(10-8-16)13-17-5-3-4-6-18(17)22/h3-7,11-12H,8-10,13H2,1-2H3
InChIKeyNACGQVKYJCMDBM-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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Related Compounds

2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-phenyl-1,3-benzoxazole
CID 91680147
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
CID 91680141
2-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole
CID 91680169
2-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-5-methyl-1,3-benzoxazole
CID 95909925
2-(1-butyl-3,6-dihydro-2H-pyridin-4-yl)-5-methyl-1,3-benzoxazole
CID 91675240
5-phenyl-2-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzoxazole
CID 91675190
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
1-[(2-fluorophenyl)methyl]-N-phenyl-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20929932
4-(4-fluorophenyl)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 782013
3-[(2-fluorophenyl)methyl]-8,9-dimethoxy-1,2,4,5-tetrahydro-[1,4]diazepino[7,1-b]quinazolin-11-one
CID 92594433
N-(4-chlorophenyl)-1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 20929929
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]-2-fluorobenzamide
CID 17163439

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole (CID 91680151) is 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is Cc1cc2nc(C3=CCN(Cc4ccccc4F)CC3)oc2cc1C.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is NACGQVKYJCMDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-14-11-19-20(12-15(14)2)25-21(23-19)16-7-9-24(10-8-16)13-17-5-3-4-6-18(17)22/h3-7,11-12H,8-10,13H2,1-2H3.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole?
2-[1-[(2-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-[(2-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 91680151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).