N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

C55H42F6N6O9 — CID 161058673

IUPACN-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3
InChIInChI=1S/C28H22F3N3O4.C27H20F3N3O5/c1-15-3-5-19(33-27(37)18-7-8-32-24(12-18)28(29,30)31)13-21(15)17-4-6-20-22(11-17)34-9-10-38-14-23(34)25(16(2)35)26(20)36;1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,37);2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyUDCGAKLJLXYJHX-UHFFFAOYSA-N
MW1044.96 g/mol
LogP10.25
Rot. Bonds8

About N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid

N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (PubChem CID 161058673) has the molecular formula C55H42F6N6O9 and a molecular weight of 1044.96 g/mol. Its IUPAC name is N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.

Molecular Properties

Compound NameN-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
PubChem CID161058673
Molecular FormulaC55H42F6N6O9
Molecular Weight1044.96 g/mol
Exact Mass1044.29
IUPAC NameN-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
SMILESCC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3
InChIInChI=1S/C28H22F3N3O4.C27H20F3N3O5/c1-15-3-5-19(33-27(37)18-7-8-32-24(12-18)28(29,30)31)13-21(15)17-4-6-20-22(11-17)34-9-10-38-14-23(34)25(16(2)35)26(20)36;1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,37);2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37)
InChIKeyUDCGAKLJLXYJHX-UHFFFAOYSA-N
XLogP10.25
TPSA200.81 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.96
LogP ≤ 510.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid with MolForge

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Related Compounds

US10377770, Example 1
CID 129248843
US10377770, Example 2
CID 129271549
US10377770, Example 100
CID 129271586
Propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 12051030
6-(5-Acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 22671463
6-(5-Acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxo-2-propylquinoline-3-carboxylic acid
CID 69206646
(4aS,5R)-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 129248754
N-[3-[(4aR,5S)-5-(hydroxymethyl)-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinolin-9-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;pyridine-4-carboxamide
CID 129248756
ethyl 9-[2-methyl-5-[[2-(trifluoromethyl)-4-pyridinyl]methylamino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylate
CID 129248842
(4aR,5S)-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 129248849
(4aR,5R)-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 129248918
(4aS,5S)-9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid
CID 137361197

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The IUPAC name of N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid (CID 161058673) is N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid.
What is the SMILES notation for N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The canonical SMILES for N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is CC(=O)c1c2n(c3cc(-c4cc(NC(=O)c5ccnc(C(F)(F)F)c5)ccc4C)ccc3c1=O)CCOC2.Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(=O)c(C(=O)O)c3n(c2c1)CCOC3.
What is the InChIKey of N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
The InChIKey is UDCGAKLJLXYJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N3O4.C27H20F3N3O5/c1-15-3-5-19(33-27(37)18-7-8-32-24(12-18)28(29,30)31)13-21(15)17-4-6-20-22(11-17)34-9-10-38-14-23(34)25(16(2)35)26(20)36;1-14-2-4-17(32-25(35)16-6-7-31-22(11-16)27(28,29)30)12-19(14)15-3-5-18-20(10-15)33-8-9-38-13-21(33)23(24(18)34)26(36)37/h3-8,11-13H,9-10,14H2,1-2H3,(H,33,37);2-7,10-12H,8-9,13H2,1H3,(H,32,35)(H,36,37).
What are the key properties of N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid?
N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid has a molecular weight of 1044.96 g/mol, XLogP of 10.25, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-acetyl-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinolin-9-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;9-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-6-oxo-2,4-dihydro-1H-[1,4]oxazino[4,3-a]quinoline-5-carboxylic acid is sourced from PubChem (CID 161058673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).