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

C23H16F6N2O3 — CID 134135132

IUPAC[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)n1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-18(30-20)21(32)31-10-11-33-19-9-6-15(12-16(19)13-31)14-4-7-17(8-5-14)34-23(27,28)29/h1-9,12H,10-11,13H2
InChIKeyWUBAHZMTIPHTRI-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.70
Rot. Bonds3

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

[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 134135132) has the molecular formula C23H16F6N2O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID134135132
Molecular FormulaC23H16F6N2O3
Molecular Weight482.38 g/mol
Exact Mass482.11
IUPAC Name[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)n1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-18(30-20)21(32)31-10-11-33-19-9-6-15(12-16(19)13-31)14-4-7-17(8-5-14)34-23(27,28)29/h1-9,12H,10-11,13H2
InChIKeyWUBAHZMTIPHTRI-UHFFFAOYSA-N
XLogP5.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone (CID 134135132) is [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is O=C(c1cccc(C(F)(F)F)n1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is WUBAHZMTIPHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-18(30-20)21(32)31-10-11-33-19-9-6-15(12-16(19)13-31)14-4-7-17(8-5-14)34-23(27,28)29/h1-9,12H,10-11,13H2.
What are the key properties of [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone?
[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 482.38 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 134135132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).