ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate

C23H25ClN2O3 — CID 167649679

IUPACethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2ccccc2CC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)9-5-12-25-13-6-14-26-20-8-4-3-7-17(20)15-22(27)19-11-10-18(24)16-21(19)26/h3-5,7-11,16,25H,2,6,12-15H2,1H3/b9-5+
InChIKeyKLIBOKUWSJXODU-WEVVVXLNSA-N
MW412.92 g/mol
LogP4.32
Rot. Bonds8

About ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate

ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate (PubChem CID 167649679) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
PubChem CID167649679
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Nameethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2ccccc2CC(=O)c2ccc(Cl)cc21
InChIInChI=1S/C23H25ClN2O3/c1-2-29-23(28)9-5-12-25-13-6-14-26-20-8-4-3-7-17(20)15-22(27)19-11-10-18(24)16-21(19)26/h3-5,7-11,16,25H,2,6,12-15H2,1H3/b9-5+
InChIKeyKLIBOKUWSJXODU-WEVVVXLNSA-N
XLogP4.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate (CID 167649679) is ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCN1c2ccccc2CC(=O)c2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate?
The InChIKey is KLIBOKUWSJXODU-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-2-29-23(28)9-5-12-25-13-6-14-26-20-8-4-3-7-17(20)15-22(27)19-11-10-18(24)16-21(19)26/h3-5,7-11,16,25H,2,6,12-15H2,1H3/b9-5+.
What are the key properties of ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate?
ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate has a molecular weight of 412.92 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-(2-chloro-5-oxo-6H-benzo[b][1]benzazepin-11-yl)propylamino]but-2-enoate is sourced from PubChem (CID 167649679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).