7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one

C19H19FN6O3S — CID 139513147

IUPAC7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCN1C(=O)COc2ncc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc21
InChIInChI=1S/C19H19FN6O3S/c1-24-15-4-13(7-22-18(15)29-10-17(24)27)16-3-2-14(30-16)9-25-11-23-26(19(25)28)8-12(5-20)6-21/h2-5,7,11H,6,8-10,21H2,1H3/b12-5+
InChIKeyCCWGLNJPVZIVPB-LFYBBSHMSA-N
MW430.47 g/mol
LogP1.38
Rot. Bonds6

About 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one

7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one (PubChem CID 139513147) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one.

Molecular Properties

Compound Name7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
PubChem CID139513147
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one
SMILESCN1C(=O)COc2ncc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc21
InChIInChI=1S/C19H19FN6O3S/c1-24-15-4-13(7-22-18(15)29-10-17(24)27)16-3-2-14(30-16)9-25-11-23-26(19(25)28)8-12(5-20)6-21/h2-5,7,11H,6,8-10,21H2,1H3/b12-5+
InChIKeyCCWGLNJPVZIVPB-LFYBBSHMSA-N
XLogP1.38
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The IUPAC name of 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one (CID 139513147) is 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one.
What is the SMILES notation for 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The canonical SMILES for 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one is CN1C(=O)COc2ncc(-c3ccc(Cn4cnn(C/C(=C/F)CN)c4=O)s3)cc21.
What is the InChIKey of 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
The InChIKey is CCWGLNJPVZIVPB-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c1-24-15-4-13(7-22-18(15)29-10-17(24)27)16-3-2-14(30-16)9-25-11-23-26(19(25)28)8-12(5-20)6-21/h2-5,7,11H,6,8-10,21H2,1H3/b12-5+.
What are the key properties of 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one?
7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one has a molecular weight of 430.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-1-methylpyrido[2,3-b][1,4]oxazin-2-one is sourced from PubChem (CID 139513147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).