4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

C25H20F3N3O2 — CID 22317338

IUPAC4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccc(C4CC4)nc3)c2)=Nc2cc(OCC(F)(F)F)ccc2N1
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)14-33-19-7-9-21-23(11-19)30-22(12-24(32)31-21)17-3-1-2-16(10-17)18-6-8-20(29-13-18)15-4-5-15/h1-3,6-11,13,15H,4-5,12,14H2,(H,31,32)
InChIKeyQXDLZOWALYDBPR-UHFFFAOYSA-N
MW451.45 g/mol
LogP6.03
Rot. Bonds5

About 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317338) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317338
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3ccc(C4CC4)nc3)c2)=Nc2cc(OCC(F)(F)F)ccc2N1
InChIInChI=1S/C25H20F3N3O2/c26-25(27,28)14-33-19-7-9-21-23(11-19)30-22(12-24(32)31-21)17-3-1-2-16(10-17)18-6-8-20(29-13-18)15-4-5-15/h1-3,6-11,13,15H,4-5,12,14H2,(H,31,32)
InChIKeyQXDLZOWALYDBPR-UHFFFAOYSA-N
XLogP6.03
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317338) is 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3ccc(C4CC4)nc3)c2)=Nc2cc(OCC(F)(F)F)ccc2N1.
What is the InChIKey of 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is QXDLZOWALYDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c26-25(27,28)14-33-19-7-9-21-23(11-19)30-22(12-24(32)31-21)17-3-1-2-16(10-17)18-6-8-20(29-13-18)15-4-5-15/h1-3,6-11,13,15H,4-5,12,14H2,(H,31,32).
What are the key properties of 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 451.45 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-(2,2,2-trifluoroethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).