8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine

C13H14FN3O — CID 59261335

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H14FN3O/c1-9-4-11(14)13-12(5-9)17(2-3-18-13)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyNETOTEVAFFVRNQ-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.26
Rot. Bonds2

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine

8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 59261335) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID59261335
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H14FN3O/c1-9-4-11(14)13-12(5-9)17(2-3-18-13)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyNETOTEVAFFVRNQ-UHFFFAOYSA-N
XLogP2.26
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine (CID 59261335) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine is Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is NETOTEVAFFVRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-4-11(14)13-12(5-9)17(2-3-18-13)7-10-6-15-8-16-10/h4-6,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine?
8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 247.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59261335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).