4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

C22H16F3N3O3 — CID 22317390

IUPAC4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C22H16F3N3O3/c1-30-21-8-5-15(12-26-21)13-3-2-4-14(9-13)18-11-20(29)28-19-10-16(31-22(23,24)25)6-7-17(19)27-18/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyBFHLLRBLIRKXOM-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.12
Rot. Bonds4

About 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317390) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317390
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)cn1
InChIInChI=1S/C22H16F3N3O3/c1-30-21-8-5-15(12-26-21)13-3-2-4-14(9-13)18-11-20(29)28-19-10-16(31-22(23,24)25)6-7-17(19)27-18/h2-10,12H,11H2,1H3,(H,28,29)
InChIKeyBFHLLRBLIRKXOM-UHFFFAOYSA-N
XLogP5.12
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317390) is 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is COc1ccc(-c2cccc(C3=Nc4ccc(OC(F)(F)F)cc4NC(=O)C3)c2)cn1.
What is the InChIKey of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is BFHLLRBLIRKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-30-21-8-5-15(12-26-21)13-3-2-4-14(9-13)18-11-20(29)28-19-10-16(31-22(23,24)25)6-7-17(19)27-18/h2-10,12H,11H2,1H3,(H,28,29).
What are the key properties of 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 427.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxy-3-pyridinyl)phenyl]-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).