ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

C24H25N3O5 — CID 22905080

IUPACethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(CC)c2ccc(OCc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C24H25N3O5/c1-3-27-21-9-8-19(32-16-18-7-5-6-17(12-18)14-25)13-20(21)24(30)26(15-22(27)28)11-10-23(29)31-4-2/h5-9,12-13H,3-4,10-11,15-16H2,1-2H3
InChIKeyQGLWBLGSRIRESA-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.90
Rot. Bonds8

About ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate

ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (PubChem CID 22905080) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
PubChem CID22905080
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
SMILESCCOC(=O)CCN1CC(=O)N(CC)c2ccc(OCc3cccc(C#N)c3)cc2C1=O
InChIInChI=1S/C24H25N3O5/c1-3-27-21-9-8-19(32-16-18-7-5-6-17(12-18)14-25)13-20(21)24(30)26(15-22(27)28)11-10-23(29)31-4-2/h5-9,12-13H,3-4,10-11,15-16H2,1-2H3
InChIKeyQGLWBLGSRIRESA-UHFFFAOYSA-N
XLogP2.90
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[1-[(4-chlorophenyl)methyl]-7-[(4-cyanophenyl)methoxy]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 22905393
ethyl 3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate
CID 67706217
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
3-[7-[(3-carbamimidoylphenyl)methoxy]-1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 70066955
ethyl 4-(5-cyano-2,3-dioxoindol-1-yl)butanoate
CID 129218519
ethyl 3-[1-methyl-2,5-dioxo-7-[2-[4-[(Z)-N'-phenoxycarbonylcarbamimidoyl]phenyl]ethynyl]-3H-1,4-benzodiazepin-4-yl]propanoate
CID 10007785
ethyl 3-[7-[(4-cyanobenzoyl)amino]-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]propanoate
CID 19700589
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[7-[(3-carbamimidoylphenyl)methoxy]-2,5-dioxo-1-propan-2-yl-3H-1,4-benzodiazepin-4-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 22905110
(3-cyanophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763475
2-amino-5-[(3-cyanophenyl)methoxy]-3-methylbenzoic acid
CID 63102352
(2S)-N-[4-[(3-cyanophenyl)methoxy]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
CID 95328893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The IUPAC name of ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate (CID 22905080) is ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The canonical SMILES for ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is CCOC(=O)CCN1CC(=O)N(CC)c2ccc(OCc3cccc(C#N)c3)cc2C1=O.
What is the InChIKey of ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
The InChIKey is QGLWBLGSRIRESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-3-27-21-9-8-19(32-16-18-7-5-6-17(12-18)14-25)13-20(21)24(30)26(15-22(27)28)11-10-23(29)31-4-2/h5-9,12-13H,3-4,10-11,15-16H2,1-2H3.
What are the key properties of ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate?
ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate has a molecular weight of 435.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[(3-cyanophenyl)methoxy]-1-ethyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 22905080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).