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

C12H12FN3O — CID 23729384

IUPAC6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H12FN3O/c13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-2,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyWGCQKHUEVITNAO-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.95
Rot. Bonds2

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

6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 23729384) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID23729384
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C12H12FN3O/c13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-2,5-6,8H,3-4,7H2,(H,14,15)
InChIKeyWGCQKHUEVITNAO-UHFFFAOYSA-N
XLogP1.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 23729384) is 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is Fc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is WGCQKHUEVITNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-9-1-2-12-11(5-9)16(3-4-17-12)7-10-6-14-8-15-10/h1-2,5-6,8H,3-4,7H2,(H,14,15).
What are the key properties of 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 233.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 23729384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).