(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol

C22H19F3N2O3 — CID 118158984

IUPAC(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCN1Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc21
InChIInChI=1S/C22H19F3N2O3/c1-27-11-14-9-15(22(23,24)25)6-8-20(14)30-21-7-5-13(10-18(21)27)16-3-2-4-17(26-16)19(29)12-28/h2-10,19,28-29H,11-12H2,1H3/t19-/m1/s1
InChIKeyFPJZEFBQEKTWJO-LJQANCHMSA-N
MW416.40 g/mol
LogP4.54
Rot. Bonds3

About (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118158984) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118158984
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol
SMILESCN1Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc21
InChIInChI=1S/C22H19F3N2O3/c1-27-11-14-9-15(22(23,24)25)6-8-20(14)30-21-7-5-13(10-18(21)27)16-3-2-4-17(26-16)19(29)12-28/h2-10,19,28-29H,11-12H2,1H3/t19-/m1/s1
InChIKeyFPJZEFBQEKTWJO-LJQANCHMSA-N
XLogP4.54
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol (CID 118158984) is (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol is CN1Cc2cc(C(F)(F)F)ccc2Oc2ccc(-c3cccc([C@H](O)CO)n3)cc21.
What is the InChIKey of (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is FPJZEFBQEKTWJO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-27-11-14-9-15(22(23,24)25)6-8-20(14)30-21-7-5-13(10-18(21)27)16-3-2-4-17(26-16)19(29)12-28/h2-10,19,28-29H,11-12H2,1H3/t19-/m1/s1.
What are the key properties of (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 416.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[5-methyl-8-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-3-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118158984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).