4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one

C17H16FNO4 — CID 94761527

IUPAC4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-3-2-4-13(18)5-11/h2-7,20H,8-10H2,1H3
InChIKeyUBNQTHQEAIWFEI-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.25
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one

4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one (PubChem CID 94761527) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
PubChem CID94761527
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OCC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H16FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-3-2-4-13(18)5-11/h2-7,20H,8-10H2,1H3
InChIKeyUBNQTHQEAIWFEI-UHFFFAOYSA-N
XLogP2.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one (CID 94761527) is 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one is COc1cc(CO)cc2c1OCC(=O)N2Cc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
The InChIKey is UBNQTHQEAIWFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-3-2-4-13(18)5-11/h2-7,20H,8-10H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one?
4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one has a molecular weight of 317.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 94761527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).