3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile

C22H20N4O — CID 90220942

IUPAC3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile
SMILESCc1ccc2ccccc2c1CN1C(=O)C(N)CNc2cc(C#N)ccc21
InChIInChI=1S/C22H20N4O/c1-14-6-8-16-4-2-3-5-17(16)18(14)13-26-21-9-7-15(11-23)10-20(21)25-12-19(24)22(26)27/h2-10,19,25H,12-13,24H2,1H3
InChIKeyZQCDBHABTRKEMN-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.31
Rot. Bonds2

About 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile

3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile (PubChem CID 90220942) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile
PubChem CID90220942
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile
SMILESCc1ccc2ccccc2c1CN1C(=O)C(N)CNc2cc(C#N)ccc21
InChIInChI=1S/C22H20N4O/c1-14-6-8-16-4-2-3-5-17(16)18(14)13-26-21-9-7-15(11-23)10-20(21)25-12-19(24)22(26)27/h2-10,19,25H,12-13,24H2,1H3
InChIKeyZQCDBHABTRKEMN-UHFFFAOYSA-N
XLogP3.31
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile (CID 90220942) is 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile is Cc1ccc2ccccc2c1CN1C(=O)C(N)CNc2cc(C#N)ccc21.
What is the InChIKey of 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is ZQCDBHABTRKEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-14-6-8-16-4-2-3-5-17(16)18(14)13-26-21-9-7-15(11-23)10-20(21)25-12-19(24)22(26)27/h2-10,19,25H,12-13,24H2,1H3.
What are the key properties of 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile?
3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2-methylnaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 90220942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).