(1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride

C25H28Cl2FN5O3S — CID 142665381

About (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride

(1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride (PubChem CID 142665381) has the molecular formula C25H28Cl2FN5O3S and a molecular weight of 568.50 g/mol. Its IUPAC name is (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
• PubChem CID: 142665381
• Molecular Formula: C25H28Cl2FN5O3S
• Molecular Weight: 568.50 g/mol
• Exact Mass: 567.13
• IUPAC Name: (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride
• SMILES: COc1cc(F)c2nccc(NC(=O)[C@@]3(N)CCCCC3Cc3ccc4c(n3)NC(=O)CS4)c2c1.Cl.Cl
• InChI: InChI=1S/C25H26FN5O3S.2ClH/c1-34-16-11-17-19(7-9-28-22(17)18(26)12-16)30-24(33)25(27)8-3-2-4-14(25)10-15-5-6-20-23(29-15)31-21(32)13-35-20;;/h5-7,9,11-12,14H,2-4,8,10,13,27H2,1H3,(H,28,30,33)(H,29,31,32);2*1H/t14?,25-;;/m1../s1
• InChIKey: XLRULALMTLDJME-MQVURCQPSA-N
• XLogP: 4.73
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride?

The IUPAC name of (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride (CID 142665381) is (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride.

What is the SMILES notation for (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride?

The canonical SMILES for (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride is COc1cc(F)c2nccc(NC(=O)[C@@]3(N)CCCCC3Cc3ccc4c(n3)NC(=O)CS4)c2c1.Cl.Cl.

What is the InChIKey of (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride?

The InChIKey is XLRULALMTLDJME-MQVURCQPSA-N. The full InChI is InChI=1S/C25H26FN5O3S.2ClH/c1-34-16-11-17-19(7-9-28-22(17)18(26)12-16)30-24(33)25(27)8-3-2-4-14(25)10-15-5-6-20-23(29-15)31-21(32)13-35-20;;/h5-7,9,11-12,14H,2-4,8,10,13,27H2,1H3,(H,28,30,33)(H,29,31,32);2*1H/t14?,25-;;/m1../s1.

What are the key properties of (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride?

(1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride has a molecular weight of 568.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-amino-N-(8-fluoro-6-methoxyquinolin-4-yl)-2-[(3-oxo-4H-pyrido[3,2-b][1,4]thiazin-6-yl)methyl]cyclohexane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 142665381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).