7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one

C20H18N2O3 — CID 57397361

IUPAC7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2C#Cc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-22-17-12-19(25-3)18(24-2)11-15(17)16(21-13-20(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,13H2,1-3H3
InChIKeyJNSUWWWQGPXZBN-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.52
Rot. Bonds2

About 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one

7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 57397361) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one
PubChem CID57397361
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2C#Cc1ccccc1
InChIInChI=1S/C20H18N2O3/c1-22-17-12-19(25-3)18(24-2)11-15(17)16(21-13-20(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,13H2,1-3H3
InChIKeyJNSUWWWQGPXZBN-UHFFFAOYSA-N
XLogP2.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-(1-Methylethyl)-8-phenyl-1,3-dioxolo(4,5-g)quinazolin-6(5H)-one
CID 36331
7,8-diethoxy-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9858430
7,8-diethoxy-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 10290924
8-Methoxy-5-(3,4,5-trimethoxyphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 118732615
8-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732620
7-methoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 118732621
7,8-dimethoxy-1-methyl-5-[(E)-2-phenylethenyl]-3H-1,4-benzodiazepin-2-one
CID 9902314
7,8-dimethoxy-1-methyl-5-(2-phenylethyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 9945802
7,8-Dimethoxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 9965973
8-(3-Methoxyphenyl)-5-propan-2-yl-[1,3]dioxolo[4,5-g]quinazolin-6-one
CID 12789489
7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 57395531
5-(4-chlorophenyl)-7,8-dimethoxy-1-methyl-3H-1,4-benzodiazepin-2-one
CID 57395532

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one (CID 57397361) is 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2C#Cc1ccccc1.
What is the InChIKey of 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is JNSUWWWQGPXZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-22-17-12-19(25-3)18(24-2)11-15(17)16(21-13-20(22)23)10-9-14-7-5-4-6-8-14/h4-8,11-12H,13H2,1-3H3.
What are the key properties of 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one?
7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 334.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-5-(2-phenylethynyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57397361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).