8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

C25H19F3N2O2 — CID 161293078

IUPAC8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESO=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccnc(C(F)(F)F)c1)=NC3
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)22-12-16(6-7-29-22)24-21-11-18-10-20(8-15-4-2-1-3-5-15)32-23(31)13-17(18)9-19(21)14-30-24/h1-7,9,11-12,20H,8,10,13-14H2
InChIKeyLVVWDIYNUKPCPX-UHFFFAOYSA-N
MW436.43 g/mol
LogP4.70
Rot. Bonds3

About 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (PubChem CID 161293078) has the molecular formula C25H19F3N2O2 and a molecular weight of 436.43 g/mol. Its IUPAC name is 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.

Molecular Properties

Compound Name8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
PubChem CID161293078
Molecular FormulaC25H19F3N2O2
Molecular Weight436.43 g/mol
Exact Mass436.14
IUPAC Name8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESO=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccnc(C(F)(F)F)c1)=NC3
InChIInChI=1S/C25H19F3N2O2/c26-25(27,28)22-12-16(6-7-29-22)24-21-11-18-10-20(8-15-4-2-1-3-5-15)32-23(31)13-17(18)9-19(21)14-30-24/h1-7,9,11-12,20H,8,10,13-14H2
InChIKeyLVVWDIYNUKPCPX-UHFFFAOYSA-N
XLogP4.70
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The IUPAC name of 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (CID 161293078) is 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.
What is the SMILES notation for 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The canonical SMILES for 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is O=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccnc(C(F)(F)F)c1)=NC3.
What is the InChIKey of 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The InChIKey is LVVWDIYNUKPCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O2/c26-25(27,28)22-12-16(6-7-29-22)24-21-11-18-10-20(8-15-4-2-1-3-5-15)32-23(31)13-17(18)9-19(21)14-30-24/h1-7,9,11-12,20H,8,10,13-14H2.
What are the key properties of 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one has a molecular weight of 436.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-[2-(trifluoromethyl)-4-pyridinyl]-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is sourced from PubChem (CID 161293078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).