6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

C23H23FN4O5S — CID 41081516

IUPAC6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H23FN4O5S/c1-14(10-31-2)28-21(11-32-19-6-4-3-5-16(19)24)26-27-23(28)34-13-18(29)15-7-8-20-17(9-15)25-22(30)12-33-20/h3-9,14H,10-13H2,1-2H3,(H,25,30)/t14-/m1/s1
InChIKeyCDJHTRCGIDPWTI-CQSZACIVSA-N
MW486.53 g/mol
LogP3.51
Rot. Bonds10

About 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one

6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 41081516) has the molecular formula C23H23FN4O5S and a molecular weight of 486.53 g/mol. Its IUPAC name is 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID41081516
Molecular FormulaC23H23FN4O5S
Molecular Weight486.53 g/mol
Exact Mass486.14
IUPAC Name6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one
SMILESCOC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H23FN4O5S/c1-14(10-31-2)28-21(11-32-19-6-4-3-5-16(19)24)26-27-23(28)34-13-18(29)15-7-8-20-17(9-15)25-22(30)12-33-20/h3-9,14H,10-13H2,1-2H3,(H,25,30)/t14-/m1/s1
InChIKeyCDJHTRCGIDPWTI-CQSZACIVSA-N
XLogP3.51
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one (CID 41081516) is 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CDJHTRCGIDPWTI-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23FN4O5S/c1-14(10-31-2)28-21(11-32-19-6-4-3-5-16(19)24)26-27-23(28)34-13-18(29)15-7-8-20-17(9-15)25-22(30)12-33-20/h3-9,14H,10-13H2,1-2H3,(H,25,30)/t14-/m1/s1.
What are the key properties of 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 486.53 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 41081516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).