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

C30H25N3O4 — CID 70054781

IUPACethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
SMILESCCOC(=O)CC(C)N1CC(=O)N(c2ccccc2)c2ccc(C#Cc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C30H25N3O4/c1-3-37-29(35)16-21(2)32-20-28(34)33(25-10-5-4-6-11-25)27-15-14-23(18-26(27)30(32)36)13-12-22-8-7-9-24(17-22)19-31/h4-11,14-15,17-18,21H,3,16,20H2,1-2H3
InChIKeySIQRQMFAPRYBGC-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.42
Rot. Bonds5

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

ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (PubChem CID 70054781) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
PubChem CID70054781
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Nameethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
SMILESCCOC(=O)CC(C)N1CC(=O)N(c2ccccc2)c2ccc(C#Cc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C30H25N3O4/c1-3-37-29(35)16-21(2)32-20-28(34)33(25-10-5-4-6-11-25)27-15-14-23(18-26(27)30(32)36)13-12-22-8-7-9-24(17-22)19-31/h4-11,14-15,17-18,21H,3,16,20H2,1-2H3
InChIKeySIQRQMFAPRYBGC-UHFFFAOYSA-N
XLogP4.42
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[1-benzyl-7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70055829
ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-1-methyl-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70057446
ethyl 3-[7-[3-[6-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 67807996
ethyl 3-[7-(5-cyanopent-1-ynyl)-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 70056025
ethyl 3-(7-iodo-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl)butanoate
CID 22905085
ethyl 3-[7-[3-[[2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-oxoprop-1-ynyl]-1-benzyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70055605
ethyl 3-[1-benzyl-7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxyprop-1-ynyl]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70058081
ethyl 3-[7-[3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-4-yl]oxypropyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
CID 22905104
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
3-[2,5-dioxo-3-(1-phenylpropyl)imidazolidin-1-yl]benzonitrile
CID 102563120
ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 169180858
ethyl 3-[1-benzyl-7-(5-cyanopent-1-ynyl)-2,5-dioxo-3-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate
CID 70056991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The IUPAC name of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate (CID 70054781) is ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate.
What is the SMILES notation for ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The canonical SMILES for ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is CCOC(=O)CC(C)N1CC(=O)N(c2ccccc2)c2ccc(C#Cc3cccc(C#N)c3)cc2C1=O.
What is the InChIKey of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
The InChIKey is SIQRQMFAPRYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-3-37-29(35)16-21(2)32-20-28(34)33(25-10-5-4-6-11-25)27-15-14-23(18-26(27)30(32)36)13-12-22-8-7-9-24(17-22)19-31/h4-11,14-15,17-18,21H,3,16,20H2,1-2H3.
What are the key properties of ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate?
ethyl 3-[7-[2-(3-cyanophenyl)ethynyl]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate has a molecular weight of 491.55 g/mol, XLogP of 4.42, 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]-2,5-dioxo-1-phenyl-3H-1,4-benzodiazepin-4-yl]butanoate is sourced from PubChem (CID 70054781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).