4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

C18H14F3N5O — CID 18613233

IUPAC4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1ccnc(C#N)c1)=N2
InChIInChI=1S/C18H14F3N5O/c1-26(2)16-7-15-14(6-12(16)18(19,20)21)25-17(27)8-13(24-15)10-3-4-23-11(5-10)9-22/h3-7H,8H2,1-2H3,(H,25,27)
InChIKeyLERGFJBGZVFWGF-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.50
Rot. Bonds2

About 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile

4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (PubChem CID 18613233) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
PubChem CID18613233
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESCN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1ccnc(C#N)c1)=N2
InChIInChI=1S/C18H14F3N5O/c1-26(2)16-7-15-14(6-12(16)18(19,20)21)25-17(27)8-13(24-15)10-3-4-23-11(5-10)9-22/h3-7H,8H2,1-2H3,(H,25,27)
InChIKeyLERGFJBGZVFWGF-UHFFFAOYSA-N
XLogP3.50
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (CID 18613233) is 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is CN(C)c1cc2c(cc1C(F)(F)F)NC(=O)CC(c1ccnc(C#N)c1)=N2.
What is the InChIKey of 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The InChIKey is LERGFJBGZVFWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-26(2)16-7-15-14(6-12(16)18(19,20)21)25-17(27)8-13(24-15)10-3-4-23-11(5-10)9-22/h3-7H,8H2,1-2H3,(H,25,27).
What are the key properties of 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile has a molecular weight of 373.34 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(dimethylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 18613233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).