(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol

C23H21F3N2O2 — CID 118158981

IUPAC(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCN1c2ccc(-c3cccc([C@H](O)CO)n3)cc2CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H21F3N2O2/c1-28-20-9-7-14(18-3-2-4-19(27-18)22(30)13-29)11-15(20)5-6-16-12-17(23(24,25)26)8-10-21(16)28/h2-4,7-12,22,29-30H,5-6,13H2,1H3/t22-/m1/s1
InChIKeyUBKUXPTYBVLCEK-JOCHJYFZSA-N
MW414.43 g/mol
LogP4.66
Rot. Bonds3

About (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118158981) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118158981
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCN1c2ccc(-c3cccc([C@H](O)CO)n3)cc2CCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H21F3N2O2/c1-28-20-9-7-14(18-3-2-4-19(27-18)22(30)13-29)11-15(20)5-6-16-12-17(23(24,25)26)8-10-21(16)28/h2-4,7-12,22,29-30H,5-6,13H2,1H3/t22-/m1/s1
InChIKeyUBKUXPTYBVLCEK-JOCHJYFZSA-N
XLogP4.66
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol (CID 118158981) is (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol is CN1c2ccc(-c3cccc([C@H](O)CO)n3)cc2CCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is UBKUXPTYBVLCEK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-28-20-9-7-14(18-3-2-4-19(27-18)22(30)13-29)11-15(20)5-6-16-12-17(23(24,25)26)8-10-21(16)28/h2-4,7-12,22,29-30H,5-6,13H2,1H3/t22-/m1/s1.
What are the key properties of (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 414.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[11-methyl-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118158981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).