1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

C23H21F3N2O3 — CID 123852940

IUPAC1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cccc(-c2ccc3c(c2)COCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-5-7-18(8-6-17)28-10-11-31-14-16-12-15(4-9-21(16)28)19-2-1-3-20(27-19)22(30)13-29/h1-9,12,22,29-30H,10-11,13-14H2
InChIKeyJBNWTEGHEKINOR-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.46
Rot. Bonds4

About 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol

1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 123852940) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
PubChem CID123852940
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cccc(-c2ccc3c(c2)COCCN3c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-5-7-18(8-6-17)28-10-11-31-14-16-12-15(4-9-21(16)28)19-2-1-3-20(27-19)22(30)13-29/h1-9,12,22,29-30H,10-11,13-14H2
InChIKeyJBNWTEGHEKINOR-UHFFFAOYSA-N
XLogP4.46
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetonitrile
CID 118255675
2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide
CID 118255664
7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-ethyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 118255661
(1S)-1-[6-[1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]-2-pyridinyl]ethane-1,2-diol
CID 91826256
1-[7-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-1-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone
CID 118255638
(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943275
2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
CID 118158980
6-[4-prop-2-enyl-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-7-yl]pyridine-2-carboxamide
CID 118266989
(1R)-1-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943336
1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 159160043
(1S)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethane-1,2-diol
CID 142577533
2-(morpholin-4-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 83021159

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol (CID 123852940) is 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is OCC(O)c1cccc(-c2ccc3c(c2)COCCN3c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is JBNWTEGHEKINOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)17-5-7-18(8-6-17)28-10-11-31-14-16-12-15(4-9-21(16)28)19-2-1-3-20(27-19)22(30)13-29/h1-9,12,22,29-30H,10-11,13-14H2.
What are the key properties of 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol?
1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 430.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-4,1-benzoxazepin-7-yl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 123852940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).