ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate

C24H26N2O5 — CID 101172276

IUPACethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate
SMILESCCOC(=O)/C=C1\CCCN1C1=C(C(=O)OCC)C2=CCCN2C(=O)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-3-30-20(27)15-16-9-7-13-25(16)22-17-10-5-6-11-18(17)23(28)26-14-8-12-19(26)21(22)24(29)31-4-2/h5-6,10-12,15H,3-4,7-9,13-14H2,1-2H3/b16-15+
InChIKeyVIOXNNBEHRABQY-FOCLMDBBSA-N
MW422.48 g/mol
LogP3.25
Rot. Bonds5

About ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate

ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate (PubChem CID 101172276) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate
PubChem CID101172276
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Nameethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate
SMILESCCOC(=O)/C=C1\CCCN1C1=C(C(=O)OCC)C2=CCCN2C(=O)c2ccccc21
InChIInChI=1S/C24H26N2O5/c1-3-30-20(27)15-16-9-7-13-25(16)22-17-10-5-6-11-18(17)23(28)26-14-8-12-19(26)21(22)24(29)31-4-2/h5-6,10-12,15H,3-4,7-9,13-14H2,1-2H3/b16-15+
InChIKeyVIOXNNBEHRABQY-FOCLMDBBSA-N
XLogP3.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[1-(2-bromophenyl)pyrrolidin-2-ylidene]acetate
CID 135076180
ethyl (2E)-2-[1-(4-chlorophenyl)pyrrolidin-2-ylidene]acetate
CID 11065361
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
ethyl (2E)-2-[1-(2-bromo-4,5-dimethoxyphenyl)pyrrolidin-2-ylidene]acetate
CID 135076181
ethyl (5E)-5-methyl-7-oxo-9,10-dihydro-8H-benzo[8]annulene-6-carboxylate
CID 25032997
ethyl 14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),6,8,10,12,15,17-heptaene-6-carboxylate
CID 10853204
ethyl (2Z)-2-(2,3-dihydroinden-1-ylidene)acetate
CID 23288817
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929
ethyl 3-benzyl-2,5-dioxo-3H-pyrrolo[2,1-a]isoindole-1-carboxylate
CID 10617632
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
CID 11079549
ethyl (2E)-2-(6,7-dihydrocyclopenta[b]pyridin-5-ylidene)acetate
CID 146584592
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate?
The IUPAC name of ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate (CID 101172276) is ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate.
What is the SMILES notation for ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate?
The canonical SMILES for ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate is CCOC(=O)/C=C1\CCCN1C1=C(C(=O)OCC)C2=CCCN2C(=O)c2ccccc21.
What is the InChIKey of ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate?
The InChIKey is VIOXNNBEHRABQY-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-3-30-20(27)15-16-9-7-13-25(16)22-17-10-5-6-11-18(17)23(28)26-14-8-12-19(26)21(22)24(29)31-4-2/h5-6,10-12,15H,3-4,7-9,13-14H2,1-2H3/b16-15+.
What are the key properties of ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate?
ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2E)-2-(2-ethoxy-2-oxoethylidene)pyrrolidin-1-yl]-11-oxo-8,9-dihydropyrrolo[1,2-b][2]benzazepine-6-carboxylate is sourced from PubChem (CID 101172276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).