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

C21H17F3N2O3 — CID 118158990

IUPAC(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CNc2cc(C(F)(F)F)ccc2O3)n1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-5-7-20-17(9-14)25-10-13-8-12(4-6-19(13)29-20)15-2-1-3-16(26-15)18(28)11-27/h1-9,18,25,27-28H,10-11H2/t18-/m1/s1
InChIKeyRDPGKISHEJTYKG-GOSISDBHSA-N
MW402.37 g/mol
LogP4.51
Rot. Bonds3

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

(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 118158990) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID118158990
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc3c(c2)CNc2cc(C(F)(F)F)ccc2O3)n1
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)14-5-7-20-17(9-14)25-10-13-8-12(4-6-19(13)29-20)15-2-1-3-16(26-15)18(28)11-27/h1-9,18,25,27-28H,10-11H2/t18-/m1/s1
InChIKeyRDPGKISHEJTYKG-GOSISDBHSA-N
XLogP4.51
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol (CID 118158990) is (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc3c(c2)CNc2cc(C(F)(F)F)ccc2O3)n1.
What is the InChIKey of (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is RDPGKISHEJTYKG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)14-5-7-20-17(9-14)25-10-13-8-12(4-6-19(13)29-20)15-2-1-3-16(26-15)18(28)11-27/h1-9,18,25,27-28H,10-11H2/t18-/m1/s1.
What are the key properties of (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 402.37 g/mol, XLogP of 4.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[3-(trifluoromethyl)-5,6-dihydrobenzo[b][1,4]benzoxazepin-8-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 118158990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).