N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

C28H26F3N3O3 — CID 129248927

IUPACN-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C1(COC1)C2
InChIInChI=1S/C28H26F3N3O3/c1-17-2-5-21(33-26(35)19-6-7-32-24(11-19)28(29,30)31)12-22(17)18-3-4-20-13-27(15-37-16-27)25-14-36-9-8-34(25)23(20)10-18/h2-7,10-12,25H,8-9,13-16H2,1H3,(H,33,35)
InChIKeyLCUYDFYMIZYCJA-UHFFFAOYSA-N
MW509.53 g/mol
LogP5.11
Rot. Bonds3

About N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide

N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 129248927) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID129248927
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC NameN-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C1(COC1)C2
InChIInChI=1S/C28H26F3N3O3/c1-17-2-5-21(33-26(35)19-6-7-32-24(11-19)28(29,30)31)12-22(17)18-3-4-20-13-27(15-37-16-27)25-14-36-9-8-34(25)23(20)10-18/h2-7,10-12,25H,8-9,13-16H2,1H3,(H,33,35)
InChIKeyLCUYDFYMIZYCJA-UHFFFAOYSA-N
XLogP5.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

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Related Compounds

US10377770, Example 160
CID 129248557
US10377770, Example 4
CID 129248600
US10377770, Example 19
CID 129248607
US10377770, Example 24
CID 129248637
US10377770, Example 30
CID 129248670
US10377770, Example 334
CID 129248675
US10377770, Example 3
CID 129248690
US10377770, Example 5
CID 129248692
US10377770, Example 363
CID 129248708
US10377770, Example 448
CID 129248711
US10377770, Example 28
CID 129248721
US10377770, Example 65
CID 129248757

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide (CID 129248927) is N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)N1CCOCC1C1(COC1)C2.
What is the InChIKey of N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LCUYDFYMIZYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-17-2-5-21(33-26(35)19-6-7-32-24(11-19)28(29,30)31)12-22(17)18-3-4-20-13-27(15-37-16-27)25-14-36-9-8-34(25)23(20)10-18/h2-7,10-12,25H,8-9,13-16H2,1H3,(H,33,35).
What are the key properties of N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide?
N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-spiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,3'-oxetane]-9-ylphenyl)-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 129248927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).