2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C31H35F3N6O3 — CID 139575929

IUPAC2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H35F3N6O3/c1-35-30(41)23-4-2-3-5-25(23)38-26-17-29(36-18-24(26)31(32,33)34)37-20-6-7-27-28(16-20)43-15-10-22-19-39(11-12-40(22)27)21-8-13-42-14-9-21/h2-7,16-18,21-22H,8-15,19H2,1H3,(H,35,41)(H2,36,37,38)/t22-/m1/s1
InChIKeyOLITUMVRKBIWNT-JOCHJYFZSA-N
MW596.65 g/mol
LogP5.40
Rot. Bonds6

About 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 139575929) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID139575929
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C(F)(F)F
InChIInChI=1S/C31H35F3N6O3/c1-35-30(41)23-4-2-3-5-25(23)38-26-17-29(36-18-24(26)31(32,33)34)37-20-6-7-27-28(16-20)43-15-10-22-19-39(11-12-40(22)27)21-8-13-42-14-9-21/h2-7,16-18,21-22H,8-15,19H2,1H3,(H,35,41)(H2,36,37,38)/t22-/m1/s1
InChIKeyOLITUMVRKBIWNT-JOCHJYFZSA-N
XLogP5.40
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 139575929) is 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2ccc3c(c2)OCC[C@@H]2CN(C4CCOCC4)CCN32)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is OLITUMVRKBIWNT-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-35-30(41)23-4-2-3-5-25(23)38-26-17-29(36-18-24(26)31(32,33)34)37-20-6-7-27-28(16-20)43-15-10-22-19-39(11-12-40(22)27)21-8-13-42-14-9-21/h2-7,16-18,21-22H,8-15,19H2,1H3,(H,35,41)(H2,36,37,38)/t22-/m1/s1.
What are the key properties of 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 596.65 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4aR)-3-(oxan-4-yl)-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 139575929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).