8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile

C20H19N3O3 — CID 143211335

IUPAC8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile
SMILESCOCCOc1cc2c(cc1C#N)C(c1ccccc1C)=NCC(=O)N2
InChIInChI=1S/C20H19N3O3/c1-13-5-3-4-6-15(13)20-16-9-14(11-21)18(26-8-7-25-2)10-17(16)23-19(24)12-22-20/h3-6,9-10H,7-8,12H2,1-2H3,(H,23,24)
InChIKeyNAPFIHFORHYHFK-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.68
Rot. Bonds5

About 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile

8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile (PubChem CID 143211335) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile
PubChem CID143211335
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile
SMILESCOCCOc1cc2c(cc1C#N)C(c1ccccc1C)=NCC(=O)N2
InChIInChI=1S/C20H19N3O3/c1-13-5-3-4-6-15(13)20-16-9-14(11-21)18(26-8-7-25-2)10-17(16)23-19(24)12-22-20/h3-6,9-10H,7-8,12H2,1-2H3,(H,23,24)
InChIKeyNAPFIHFORHYHFK-UHFFFAOYSA-N
XLogP2.68
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7,8-diethoxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9858430
2-amino-N-[2-[1-(2,2-dimethylchromen-6-yl)ethenyl]-5-methoxyphenyl]acetamide
CID 168274806
N-[2-[[2-[(3-cyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]ethyl]acetamide
CID 162662335
3-[7-(4-Fluoro-phenyl)-8-methoxy-1-methyl-2-oxo-2,3-dihydro-1H-benzo[e][1,4]diazepin-5-yl]-benzonitrile
CID 11418134
3-[2-Oxo-7-phenyl-8-(trifluoromethoxy)-1,3-dihydro-1,4-benzodiazepin-5-yl]benzonitrile
CID 57478642
3-[1-methyl-2-oxo-7-phenyl-8-(trifluoromethoxy)-3H-1,4-benzodiazepin-5-yl]benzonitrile
CID 57478643
7-Fluoro-8-(2-methoxyethoxy)-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepine-2-thione
CID 163739712
2-(diethylamino)-N-(2,6-dimethyl-3-phenylmethoxyphenyl)acetamide
CID 4286763
8-ethoxy-7-methoxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9857854
7,8-Diethoxy-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 9902425
8-Methoxy-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 9921502
3-(6-Methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-5-yl)benzonitrile
CID 9994414

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile?
The IUPAC name of 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile (CID 143211335) is 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile?
The canonical SMILES for 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile is COCCOc1cc2c(cc1C#N)C(c1ccccc1C)=NCC(=O)N2.
What is the InChIKey of 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile?
The InChIKey is NAPFIHFORHYHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-5-3-4-6-15(13)20-16-9-14(11-21)18(26-8-7-25-2)10-17(16)23-19(24)12-22-20/h3-6,9-10H,7-8,12H2,1-2H3,(H,23,24).
What are the key properties of 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile?
8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethoxy)-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 143211335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).