2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C37H39ClF3N9O7 — CID 177161996

About 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 177161996) has the molecular formula C37H39ClF3N9O7 and a molecular weight of 814.22 g/mol. Its IUPAC name is 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 177161996
• Molecular Formula: C37H39ClF3N9O7
• Molecular Weight: 814.22 g/mol
• Exact Mass: 813.26
• IUPAC Name: 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: CCCC1OC[C@@H]2CN(c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCN(C(=O)c4ncccc4O)CC3)O[C@@H]5C)CCN2C1=O
• InChI: InChI=1S/C37H39ClF3N9O7/c1-3-5-26-31(53)48-15-14-47(17-22(48)19-56-26)34-44-35-49(18-27(52)43-24-8-7-21(16-23(24)38)37(39,40)41)30-20(2)57-36(28(30)32(54)50(35)45-34)9-12-46(13-10-36)33(55)29-25(51)6-4-11-42-29/h4,6-8,11,16,20,22,26,51H,3,5,9-10,12-15,17-19H2,1-2H3,(H,43,52)/t20-,22+,26?/m1/s1
• InChIKey: KXHZGKGKVQMSMI-VBCRPWMOSA-N
• XLogP: 3.74
• TPSA: 176.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.22
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 177161996) is 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is CCCC1OC[C@@H]2CN(c3nc4n(CC(=O)Nc5ccc(C(F)(F)F)cc5Cl)c5c(c(=O)n4n3)C3(CCN(C(=O)c4ncccc4O)CC3)O[C@@H]5C)CCN2C1=O.

What is the InChIKey of 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is KXHZGKGKVQMSMI-VBCRPWMOSA-N. The full InChI is InChI=1S/C37H39ClF3N9O7/c1-3-5-26-31(53)48-15-14-47(17-22(48)19-56-26)34-44-35-49(18-27(52)43-24-8-7-21(16-23(24)38)37(39,40)41)30-20(2)57-36(28(30)32(54)50(35)45-34)9-12-46(13-10-36)33(55)29-25(51)6-4-11-42-29/h4,6-8,11,16,20,22,26,51H,3,5,9-10,12-15,17-19H2,1-2H3,(H,43,52)/t20-,22+,26?/m1/s1.

What are the key properties of 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?

2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 814.22 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R)-11-[(9aS)-4-oxo-3-propyl-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1'-(3-hydroxypyridine-2-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 177161996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).