8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C22H17F3N2O2 — CID 164619701

IUPAC8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2
InChIKeyROEGBPGDMIUDQS-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.80
Rot. Bonds3

About 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 164619701) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID164619701
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2
InChIKeyROEGBPGDMIUDQS-UHFFFAOYSA-N
XLogP4.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Eleclazine
CID 71183216
Uccf-029
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N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
US9546152, example 62
CID 74221626
Ethyl 6-[3-[[isopropyl-[4-(4-pyridyl)benzoyl]amino]methyl]phenoxy]hexanoate
CID 70686323
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
N-methyl-4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
CID 70665234
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
4-(pyrimidin-2-ylmethyl)-7-(4-(trifluoromethyl)phenyl)-3,4-dihydrobenzo[f][1,4]oxazepin-5(2H)-one
CID 71183362
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072

Frequently Asked Questions

What is the IUPAC name of 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 164619701) is 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccc(-c3ccncc3)cc2OCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ROEGBPGDMIUDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)18-3-1-2-15(12-18)14-27-10-11-29-20-13-17(4-5-19(20)21(27)28)16-6-8-26-9-7-16/h1-9,12-13H,10-11,14H2.
What are the key properties of 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 398.38 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pyridin-4-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 164619701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).