4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H14F3N3O2 — CID 22317822

IUPAC4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cccnc3)c2)=Nc2ccc(OC(F)(F)F)cc2N1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)29-16-6-7-17-19(10-16)27-20(28)11-18(26-17)14-4-1-3-13(9-14)15-5-2-8-25-12-15/h1-10,12H,11H2,(H,27,28)
InChIKeyWNZQTUHWLWWADM-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.11
Rot. Bonds3

About 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one

4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 22317822) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID22317822
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cccnc3)c2)=Nc2ccc(OC(F)(F)F)cc2N1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)29-16-6-7-17-19(10-16)27-20(28)11-18(26-17)14-4-1-3-13(9-14)15-5-2-8-25-12-15/h1-10,12H,11H2,(H,27,28)
InChIKeyWNZQTUHWLWWADM-UHFFFAOYSA-N
XLogP5.11
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 22317822) is 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3cccnc3)c2)=Nc2ccc(OC(F)(F)F)cc2N1.
What is the InChIKey of 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is WNZQTUHWLWWADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)29-16-6-7-17-19(10-16)27-20(28)11-18(26-17)14-4-1-3-13(9-14)15-5-2-8-25-12-15/h1-10,12H,11H2,(H,27,28).
What are the key properties of 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 397.36 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-3-ylphenyl)-8-(trifluoromethoxy)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 22317822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).