N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine

C22H18F3N3O — CID 71150565

IUPACN-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C(NCc2ccccn2)=NCCO3)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-7-4-15(5-8-17)16-6-9-20-19(13-16)21(27-11-12-29-20)28-14-18-3-1-2-10-26-18/h1-10,13H,11-12,14H2,(H,27,28)
InChIKeyVBFNRAFMXBYHPY-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.70
Rot. Bonds3

About N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine

N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine (PubChem CID 71150565) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
PubChem CID71150565
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC NameN-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)C(NCc2ccccn2)=NCCO3)cc1
InChIInChI=1S/C22H18F3N3O/c23-22(24,25)17-7-4-15(5-8-17)16-6-9-20-19(13-16)21(27-11-12-29-20)28-14-18-3-1-2-10-26-18/h1-10,13H,11-12,14H2,(H,27,28)
InChIKeyVBFNRAFMXBYHPY-UHFFFAOYSA-N
XLogP4.70
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-tetrazol-5-yl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150266
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
(2R)-2-tert-butyl-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylic acid
CID 118324859
tert-butyl (3S)-3-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]amino]pyrrolidine-1-carboxylate
CID 71150356
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
(3R)-N,N-diethyl-1-[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-yl]pyrrolidin-3-amine
CID 71150488
4-methylidene-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-4-ium-5-one
CID 123713632
11-[4-(trifluoromethyl)phenyl]-3,4,6,7-tetrahydro-2H-pyrimido[1,2-d][1,4]benzoxazepine
CID 71150292
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
CID 123441148
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The IUPAC name of N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine (CID 71150565) is N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The canonical SMILES for N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine is FC(F)(F)c1ccc(-c2ccc3c(c2)C(NCc2ccccn2)=NCCO3)cc1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
The InChIKey is VBFNRAFMXBYHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c23-22(24,25)17-7-4-15(5-8-17)16-6-9-20-19(13-16)21(27-11-12-29-20)28-14-18-3-1-2-10-26-18/h1-10,13H,11-12,14H2,(H,27,28).
What are the key properties of N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine?
N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine has a molecular weight of 397.40 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine is sourced from PubChem (CID 71150565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).