7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C23H16F6N2O3 — CID 71503093

IUPAC7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-16(30-20)13-31-10-11-33-19-9-6-15(12-18(19)21(31)32)14-4-7-17(8-5-14)34-23(27,28)29/h1-9,12H,10-11,13H2
InChIKeyYZKPNLGVTHBNPS-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.70
Rot. Bonds4

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

7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71503093) has the molecular formula C23H16F6N2O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71503093
Molecular FormulaC23H16F6N2O3
Molecular Weight482.38 g/mol
Exact Mass482.11
IUPAC Name7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cccc(C(F)(F)F)n1
InChIInChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-16(30-20)13-31-10-11-33-19-9-6-15(12-18(19)21(31)32)14-4-7-17(8-5-14)34-23(27,28)29/h1-9,12H,10-11,13H2
InChIKeyYZKPNLGVTHBNPS-UHFFFAOYSA-N
XLogP5.70
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71503093) is 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1cccc(C(F)(F)F)n1.
What is the InChIKey of 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YZKPNLGVTHBNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O3/c24-22(25,26)20-3-1-2-16(30-20)13-31-10-11-33-19-9-6-15(12-18(19)21(31)32)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]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 482.38 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71503093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).