3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C22H17F3N4O2 — CID 122634627

IUPAC3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCOc1nc(F)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F
InChIInChI=1S/C22H17F3N4O2/c1-2-31-22-16(24)18(15(23)19(25)29-22)28-20-21(30)26-14-11-7-6-10-13(14)17(27-20)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3,(H,26,30)(H,28,29)
InChIKeyAJVGQZHWLQJFPI-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.13
Rot. Bonds5

About 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 122634627) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID122634627
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCOc1nc(F)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F
InChIInChI=1S/C22H17F3N4O2/c1-2-31-22-16(24)18(15(23)19(25)29-22)28-20-21(30)26-14-11-7-6-10-13(14)17(27-20)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3,(H,26,30)(H,28,29)
InChIKeyAJVGQZHWLQJFPI-UHFFFAOYSA-N
XLogP4.13
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 122634627) is 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is CCOc1nc(F)c(F)c(NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1F.
What is the InChIKey of 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AJVGQZHWLQJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-2-31-22-16(24)18(15(23)19(25)29-22)28-20-21(30)26-14-11-7-6-10-13(14)17(27-20)12-8-4-3-5-9-12/h3-11,20H,2H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 426.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-3,5,6-trifluoro-4-pyridinyl)amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 122634627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).