ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

C31H27N3O4 — CID 70057446

IUPACethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)c2cc(C#Cc3cccc(C#N)c3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C31H27N3O4/c1-4-38-28(35)17-21(2)34-29(25-11-6-5-7-12-25)31(37)33(3)27-16-15-23(19-26(27)30(34)36)14-13-22-9-8-10-24(18-22)20-32/h5-12,15-16,18-19,21,29H,4,17H2,1-3H3
InChIKeyWGYAWFYZGKBEHN-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.46
Rot. Bonds5

About ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate

ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70057446) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
PubChem CID70057446
Molecular FormulaC31H27N3O4
Molecular Weight505.57 g/mol
Exact Mass505.20
IUPAC Nameethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
SMILESCCOC(=O)CC(C)N1C(=O)c2cc(C#Cc3cccc(C#N)c3)ccc2N(C)C(=O)C1c1ccccc1
InChIInChI=1S/C31H27N3O4/c1-4-38-28(35)17-21(2)34-29(25-11-6-5-7-12-25)31(37)33(3)27-16-15-23(19-26(27)30(34)36)14-13-22-9-8-10-24(18-22)20-32/h5-12,15-16,18-19,21,29H,4,17H2,1-3H3
InChIKeyWGYAWFYZGKBEHN-UHFFFAOYSA-N
XLogP4.46
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The IUPAC name of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70057446) is ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.
What is the SMILES notation for ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The canonical SMILES for ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1C(=O)c2cc(C#Cc3cccc(C#N)c3)ccc2N(C)C(=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The InChIKey is WGYAWFYZGKBEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4/c1-4-38-28(35)17-21(2)34-29(25-11-6-5-7-12-25)31(37)33(3)27-16-15-23(19-26(27)30(34)36)14-13-22-9-8-10-24(18-22)20-32/h5-12,15-16,18-19,21,29H,4,17H2,1-3H3.
What are the key properties of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 505.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70057446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).