1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C23H19F3N2O2 — CID 71487498

IUPAC1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)c1ccccn1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)19-7-4-16(5-8-19)17-6-9-22-18(13-17)14-28(11-12-30-22)15-21(29)20-3-1-2-10-27-20/h1-10,13H,11-12,14-15H2
InChIKeyGBBKPGXGQSCDPK-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.84
Rot. Bonds4

About 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 71487498) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID71487498
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CN1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)c1ccccn1
InChIInChI=1S/C23H19F3N2O2/c24-23(25,26)19-7-4-16(5-8-19)17-6-9-22-18(13-17)14-28(11-12-30-22)15-21(29)20-3-1-2-10-27-20/h1-10,13H,11-12,14-15H2
InChIKeyGBBKPGXGQSCDPK-UHFFFAOYSA-N
XLogP4.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
1-[4-{[(4-methyl-2-pyridinyl)methyl]oxy}-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665059
N-methyl-4-[(4-methyl-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide
CID 70665234
1-[3-(2,3-dihydro-1H-isoindol-5-yl)-4-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 70665375
1-[4-[(4-ethoxy-2-pyridinyl)methoxy]-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665379
1-[4-(pyridin-2-ylmethoxy)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665386
1-[4-{[(4-ethyl-2-pyridinyl)methyl]oxy}-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)phenyl]ethanone
CID 70665412
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
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
2-morpholino-8-(3-(pyridin-2-yl)phenyl)-4H-chromen-4-one
CID 44562531

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 71487498) is 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(CN1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1)c1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is GBBKPGXGQSCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c24-23(25,26)19-7-4-16(5-8-19)17-6-9-22-18(13-17)14-28(11-12-30-22)15-21(29)20-3-1-2-10-27-20/h1-10,13H,11-12,14-15H2.
What are the key properties of 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 412.41 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 71487498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).