4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine

C19H18FN3O — CID 70002730

IUPAC4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2ccc(-c3cnc(-c4ccc(F)cc4)[nH]3)cc21
InChIInChI=1S/C19H18FN3O/c1-2-23-9-10-24-18-8-5-14(11-17(18)23)16-12-21-19(22-16)13-3-6-15(20)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)
InChIKeyBTUBZONCUUUVIO-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.10
Rot. Bonds3

About 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine

4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 70002730) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID70002730
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine
SMILESCCN1CCOc2ccc(-c3cnc(-c4ccc(F)cc4)[nH]3)cc21
InChIInChI=1S/C19H18FN3O/c1-2-23-9-10-24-18-8-5-14(11-17(18)23)16-12-21-19(22-16)13-3-6-15(20)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,21,22)
InChIKeyBTUBZONCUUUVIO-UHFFFAOYSA-N
XLogP4.10
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine (CID 70002730) is 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine is CCN1CCOc2ccc(-c3cnc(-c4ccc(F)cc4)[nH]3)cc21.
What is the InChIKey of 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BTUBZONCUUUVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c1-2-23-9-10-24-18-8-5-14(11-17(18)23)16-12-21-19(22-16)13-3-6-15(20)7-4-13/h3-8,11-12H,2,9-10H2,1H3,(H,21,22).
What are the key properties of 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine?
4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 323.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(4-fluorophenyl)-1H-imidazol-5-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 70002730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).