6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid

C26H27F2N5O4S — CID 91844661

IUPAC6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c(CCC3CCC(NCc4cnc5c(n4)NC(=O)CS5)CC3)c(F)cc(F)c21
InChIInChI=1S/C26H27F2N5O4S/c1-33-11-17(26(36)37)23(35)21-16(18(27)8-19(28)22(21)33)7-4-13-2-5-14(6-3-13)29-9-15-10-30-25-24(31-15)32-20(34)12-38-25/h8,10-11,13-14,29H,2-7,9,12H2,1H3,(H,36,37)(H,31,32,34)
InChIKeyOOZLDAURRYWEQH-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.63
Rot. Bonds7

About 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid

6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid (PubChem CID 91844661) has the molecular formula C26H27F2N5O4S and a molecular weight of 543.60 g/mol. Its IUPAC name is 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid
PubChem CID91844661
Molecular FormulaC26H27F2N5O4S
Molecular Weight543.60 g/mol
Exact Mass543.18
IUPAC Name6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c(CCC3CCC(NCc4cnc5c(n4)NC(=O)CS5)CC3)c(F)cc(F)c21
InChIInChI=1S/C26H27F2N5O4S/c1-33-11-17(26(36)37)23(35)21-16(18(27)8-19(28)22(21)33)7-4-13-2-5-14(6-3-13)29-9-15-10-30-25-24(31-15)32-20(34)12-38-25/h8,10-11,13-14,29H,2-7,9,12H2,1H3,(H,36,37)(H,31,32,34)
InChIKeyOOZLDAURRYWEQH-UHFFFAOYSA-N
XLogP3.63
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid?
The IUPAC name of 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid (CID 91844661) is 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid?
The canonical SMILES for 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c(CCC3CCC(NCc4cnc5c(n4)NC(=O)CS5)CC3)c(F)cc(F)c21.
What is the InChIKey of 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid?
The InChIKey is OOZLDAURRYWEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4S/c1-33-11-17(26(36)37)23(35)21-16(18(27)8-19(28)22(21)33)7-4-13-2-5-14(6-3-13)29-9-15-10-30-25-24(31-15)32-20(34)12-38-25/h8,10-11,13-14,29H,2-7,9,12H2,1H3,(H,36,37)(H,31,32,34).
What are the key properties of 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid?
6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid has a molecular weight of 543.60 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-1-methyl-4-oxo-5-[2-[4-[(3-oxo-4H-pyrazino[2,3-b][1,4]thiazin-6-yl)methylamino]cyclohexyl]ethyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 91844661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).