4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

C16H9F3N4O — CID 118586655

IUPAC4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)ccn1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)10-1-2-12-14(6-10)23-15(24)7-13(22-12)9-3-4-21-11(5-9)8-20/h1-6H,7H2,(H,23,24)
InChIKeyRKRQHABLQVAVKM-UHFFFAOYSA-N
MW330.27 g/mol
LogP3.44
Rot. Bonds1

About 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (PubChem CID 118586655) has the molecular formula C16H9F3N4O and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
PubChem CID118586655
Molecular FormulaC16H9F3N4O
Molecular Weight330.27 g/mol
Exact Mass330.07
IUPAC Name4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)ccn1
InChIInChI=1S/C16H9F3N4O/c17-16(18,19)10-1-2-12-14(6-10)23-15(24)7-13(22-12)9-3-4-21-11(5-9)8-20/h1-6H,7H2,(H,23,24)
InChIKeyRKRQHABLQVAVKM-UHFFFAOYSA-N
XLogP3.44
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (CID 118586655) is 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is N#Cc1cc(C2=Nc3ccc(C(F)(F)F)cc3NC(=O)C2)ccn1.
What is the InChIKey of 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The InChIKey is RKRQHABLQVAVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4O/c17-16(18,19)10-1-2-12-14(6-10)23-15(24)7-13(22-12)9-3-4-21-11(5-9)8-20/h1-6H,7H2,(H,23,24).
What are the key properties of 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile has a molecular weight of 330.27 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118586655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).