4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C21H13F4N3O — CID 118586645

IUPAC4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(-c3ccccc3F)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H13F4N3O/c22-15-4-2-1-3-14(15)18-9-12(7-8-26-18)17-11-20(29)28-19-10-13(21(23,24)25)5-6-16(19)27-17/h1-10H,11H2,(H,28,29)
InChIKeyURHPAQKTNRRRMM-UHFFFAOYSA-N
MW399.35 g/mol
LogP5.37
Rot. Bonds2

About 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 118586645) has the molecular formula C21H13F4N3O and a molecular weight of 399.35 g/mol. Its IUPAC name is 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID118586645
Molecular FormulaC21H13F4N3O
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2ccnc(-c3ccccc3F)c2)=Nc2ccc(C(F)(F)F)cc2N1
InChIInChI=1S/C21H13F4N3O/c22-15-4-2-1-3-14(15)18-9-12(7-8-26-18)17-11-20(29)28-19-10-13(21(23,24)25)5-6-16(19)27-17/h1-10H,11H2,(H,28,29)
InChIKeyURHPAQKTNRRRMM-UHFFFAOYSA-N
XLogP5.37
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.35
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 118586645) is 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2ccnc(-c3ccccc3F)c2)=Nc2ccc(C(F)(F)F)cc2N1.
What is the InChIKey of 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is URHPAQKTNRRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O/c22-15-4-2-1-3-14(15)18-9-12(7-8-26-18)17-11-20(29)28-19-10-13(21(23,24)25)5-6-16(19)27-17/h1-10H,11H2,(H,28,29).
What are the key properties of 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 399.35 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluorophenyl)-4-pyridinyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 118586645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).