7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one

C18H17ClFN7O5S — CID 169185378

IUPAC7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4n[nH]c(Cl)n4)ccc3C2C)c1F
InChIInChI=1S/C18H17ClFN7O5S/c1-9-12-4-3-11(31-17-23-16(19)24-25-17)7-13(12)32-18(28)27(9)8-10-5-6-22-15(14(10)20)26-33(29,30)21-2/h3-7,9,21H,8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBYVRLJSOOKGHGV-UHFFFAOYSA-N
MW497.90 g/mol
LogP2.74
Rot. Bonds7

About 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one

7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one (PubChem CID 169185378) has the molecular formula C18H17ClFN7O5S and a molecular weight of 497.90 g/mol. Its IUPAC name is 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one
PubChem CID169185378
Molecular FormulaC18H17ClFN7O5S
Molecular Weight497.90 g/mol
Exact Mass497.07
IUPAC Name7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4n[nH]c(Cl)n4)ccc3C2C)c1F
InChIInChI=1S/C18H17ClFN7O5S/c1-9-12-4-3-11(31-17-23-16(19)24-25-17)7-13(12)32-18(28)27(9)8-10-5-6-22-15(14(10)20)26-33(29,30)21-2/h3-7,9,21H,8H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyBYVRLJSOOKGHGV-UHFFFAOYSA-N
XLogP2.74
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.90
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one (CID 169185378) is 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one is CNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4n[nH]c(Cl)n4)ccc3C2C)c1F.
What is the InChIKey of 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one?
The InChIKey is BYVRLJSOOKGHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O5S/c1-9-12-4-3-11(31-17-23-16(19)24-25-17)7-13(12)32-18(28)27(9)8-10-5-6-22-15(14(10)20)26-33(29,30)21-2/h3-7,9,21H,8H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one?
7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one has a molecular weight of 497.90 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 169185378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).