3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile

C21H18N4O3 — CID 10474540

IUPAC3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(c(C#CN)c1OC)N(C)C(=O)CN=C2c1cccc(C#N)c1
InChIInChI=1S/C21H18N4O3/c1-25-18(26)12-24-19(14-6-4-5-13(9-14)11-23)16-10-17(27-2)21(28-3)15(7-8-22)20(16)25/h4-6,9-10H,12,22H2,1-3H3
InChIKeyPMINRTDLGVZFAC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.66
Rot. Bonds3

About 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile

3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (PubChem CID 10474540) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
PubChem CID10474540
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile
SMILESCOc1cc2c(c(C#CN)c1OC)N(C)C(=O)CN=C2c1cccc(C#N)c1
InChIInChI=1S/C21H18N4O3/c1-25-18(26)12-24-19(14-6-4-5-13(9-14)11-23)16-10-17(27-2)21(28-3)15(7-8-22)20(16)25/h4-6,9-10H,12,22H2,1-3H3
InChIKeyPMINRTDLGVZFAC-UHFFFAOYSA-N
XLogP1.66
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The IUPAC name of 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile (CID 10474540) is 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile.
What is the SMILES notation for 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The canonical SMILES for 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is COc1cc2c(c(C#CN)c1OC)N(C)C(=O)CN=C2c1cccc(C#N)c1.
What is the InChIKey of 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
The InChIKey is PMINRTDLGVZFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-25-18(26)12-24-19(14-6-4-5-13(9-14)11-23)16-10-17(27-2)21(28-3)15(7-8-22)20(16)25/h4-6,9-10H,12,22H2,1-3H3.
What are the key properties of 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile?
3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-aminoethynyl)-7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzonitrile is sourced from PubChem (CID 10474540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).