ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate

C22H20N4O5 — CID 19700589

IUPACethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C22H20N4O5/c1-2-31-20(28)9-10-26-13-19(27)25-18-8-7-16(11-17(18)22(26)30)24-21(29)15-5-3-14(12-23)4-6-15/h3-8,11H,2,9-10,13H2,1H3,(H,24,29)(H,25,27)
InChIKeyZARMZHAMXAVJOH-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate

ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 19700589) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
PubChem CID19700589
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Nameethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C22H20N4O5/c1-2-31-20(28)9-10-26-13-19(27)25-18-8-7-16(11-17(18)22(26)30)24-21(29)15-5-3-14(12-23)4-6-15/h3-8,11H,2,9-10,13H2,1H3,(H,24,29)(H,25,27)
InChIKeyZARMZHAMXAVJOH-UHFFFAOYSA-N
XLogP2.16
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate with MolForge

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Related Compounds

ethyl 2-[7-[(4-cyanobenzoyl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]-2-oxoacetate
CID 70051041
ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
CID 15814341
ethyl 3-[6-[(4-cyanobenzoyl)amino]-2-methyl-3,4-dihydrochromen-2-yl]propanoate
CID 18427863
4-cyano-N-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)benzamide
CID 18952439
ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
4-cyano-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64792528
4-ethyl-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 104716038
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
4-ethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 27652443
ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905080
N-hydroxy-4-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepine-7-carboxamide
CID 138556030
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate (CID 19700589) is ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate is CCOC(=O)CCN1CC(=O)Nc2ccc(NC(=O)c3ccc(C#N)cc3)cc2C1=O.
What is the InChIKey of ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is ZARMZHAMXAVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-2-31-20(28)9-10-26-13-19(27)25-18-8-7-16(11-17(18)22(26)30)24-21(29)15-5-3-14(12-23)4-6-15/h3-8,11H,2,9-10,13H2,1H3,(H,24,29)(H,25,27).
What are the key properties of ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate?
ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 420.43 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 19700589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).