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

C17H14ClN5O — CID 18613374

IUPAC4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1ccnc(C#N)c1)=N2
InChIInChI=1S/C17H14ClN5O/c1-23(2)16-7-15-14(6-12(16)18)22-17(24)8-13(21-15)10-3-4-20-11(5-10)9-19/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyYQMYTNJZZFFHNL-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.14
Rot. Bonds2

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

4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (PubChem CID 18613374) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
PubChem CID18613374
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile
SMILESCN(C)c1cc2c(cc1Cl)NC(=O)CC(c1ccnc(C#N)c1)=N2
InChIInChI=1S/C17H14ClN5O/c1-23(2)16-7-15-14(6-12(16)18)22-17(24)8-13(21-15)10-3-4-20-11(5-10)9-19/h3-7H,8H2,1-2H3,(H,22,24)
InChIKeyYQMYTNJZZFFHNL-UHFFFAOYSA-N
XLogP3.14
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile (CID 18613374) is 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is CN(C)c1cc2c(cc1Cl)NC(=O)CC(c1ccnc(C#N)c1)=N2.
What is the InChIKey of 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
The InChIKey is YQMYTNJZZFFHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c1-23(2)16-7-15-14(6-12(16)18)22-17(24)8-13(21-15)10-3-4-20-11(5-10)9-19/h3-7H,8H2,1-2H3,(H,22,24).
What are the key properties of 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile?
4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile has a molecular weight of 339.79 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-7-(dimethylamino)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 18613374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).