[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol

C21H22F3NO2 — CID 163498195

IUPAC[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol
SMILESOC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1NC[C@H]2c1ccccc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)14-6-9-19-17(10-14)20-16(8-7-15(12-26)27-20)18(11-25-19)13-4-2-1-3-5-13/h1-6,9-10,15-16,18,20,25-26H,7-8,11-12H2/t15-,16+,18+,20+/m1/s1
InChIKeyCSMDNXHQEMIARL-JMVFIXPQSA-N
MW377.41 g/mol
LogP4.74
Rot. Bonds2

About [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol

[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol (PubChem CID 163498195) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol
PubChem CID163498195
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol
SMILESOC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1NC[C@H]2c1ccccc1
InChIInChI=1S/C21H22F3NO2/c22-21(23,24)14-6-9-19-17(10-14)20-16(8-7-15(12-26)27-20)18(11-25-19)13-4-2-1-3-5-13/h1-6,9-10,15-16,18,20,25-26H,7-8,11-12H2/t15-,16+,18+,20+/m1/s1
InChIKeyCSMDNXHQEMIARL-JMVFIXPQSA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol?
The IUPAC name of [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol (CID 163498195) is [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol.
What is the SMILES notation for [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol?
The canonical SMILES for [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol is OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1NC[C@H]2c1ccccc1.
What is the InChIKey of [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol?
The InChIKey is CSMDNXHQEMIARL-JMVFIXPQSA-N. The full InChI is InChI=1S/C21H22F3NO2/c22-21(23,24)14-6-9-19-17(10-14)20-16(8-7-15(12-26)27-20)18(11-25-19)13-4-2-1-3-5-13/h1-6,9-10,15-16,18,20,25-26H,7-8,11-12H2/t15-,16+,18+,20+/m1/s1.
What are the key properties of [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol?
[(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol has a molecular weight of 377.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5R,11bS)-5-phenyl-10-(trifluoromethyl)-2,3,4,4a,5,6,7,11b-octahydropyrano[3,2-d][1]benzazepin-2-yl]methanol is sourced from PubChem (CID 163498195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).