butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid

C30H37F2N5O5S — CID 145260841

About butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid

butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 145260841) has the molecular formula C30H37F2N5O5S and a molecular weight of 617.72 g/mol. Its IUPAC name is butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 145260841
• Molecular Formula: C30H37F2N5O5S
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.25
• IUPAC Name: butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CCC(C)=O.CCc1c(F)cc(F)c2c1c(=O)c(C(=O)O)cn2C.O=C1CSc2ncc(CNC3CCCCC3)nc2N1
• InChI: InChI=1S/C13H11F2NO3.C13H18N4OS.C4H8O/c1-3-6-8(14)4-9(15)11-10(6)12(17)7(13(18)19)5-16(11)2;18-11-8-19-13-12(17-11)16-10(7-15-13)6-14-9-4-2-1-3-5-9;1-3-4(2)5/h4-5H,3H2,1-2H3,(H,18,19);7,9,14H,1-6,8H2,(H,16,17,18);3H2,1-2H3
• InChIKey: YFQQKZMGFUHSLG-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 143.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 145260841) is butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid is CCC(C)=O.CCc1c(F)cc(F)c2c1c(=O)c(C(=O)O)cn2C.O=C1CSc2ncc(CNC3CCCCC3)nc2N1.

What is the InChIKey of butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YFQQKZMGFUHSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3.C13H18N4OS.C4H8O/c1-3-6-8(14)4-9(15)11-10(6)12(17)7(13(18)19)5-16(11)2;18-11-8-19-13-12(17-11)16-10(7-15-13)6-14-9-4-2-1-3-5-9;1-3-4(2)5/h4-5H,3H2,1-2H3,(H,18,19);7,9,14H,1-6,8H2,(H,16,17,18);3H2,1-2H3.

What are the key properties of butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid?

butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 617.72 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-one;6-[(cyclohexylamino)methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one;5-ethyl-6,8-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 145260841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).