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

C17H15FN4O — CID 59261155

IUPAC6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1
InChIInChI=1S/C17H15FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1-4,7-9,11H,5-6,10H2,(H,19,21)
InChIKeyKXQKHNUPLHPCRS-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.01
Rot. Bonds3

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

6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 59261155) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID59261155
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1
InChIInChI=1S/C17H15FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1-4,7-9,11H,5-6,10H2,(H,19,21)
InChIKeyKXQKHNUPLHPCRS-UHFFFAOYSA-N
XLogP3.01
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 59261155) is 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is Fc1ccc(-c2ccc3c(c2)N(Cc2cnc[nH]2)CCO3)cn1.
What is the InChIKey of 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is KXQKHNUPLHPCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-17-4-2-13(8-20-17)12-1-3-16-15(7-12)22(5-6-23-16)10-14-9-19-11-21-14/h1-4,7-9,11H,5-6,10H2,(H,19,21).
What are the key properties of 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 310.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 59261155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).