ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate

C23H26ClN3O3 — CID 155733718

IUPACethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2ccccc2C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3O3/c1-3-30-22(28)10-6-13-25-14-7-15-27-19-9-5-4-8-18(19)23(29)26(2)20-12-11-17(24)16-21(20)27/h4-6,8-12,16,25H,3,7,13-15H2,1-2H3/b10-6+
InChIKeyXFEZFJMGNAXLRL-UXBLZVDNSA-N
MW427.93 g/mol
LogP4.17
Rot. Bonds8

About ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate

ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate (PubChem CID 155733718) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
PubChem CID155733718
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nameethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCCCN1c2ccccc2C(=O)N(C)c2ccc(Cl)cc21
InChIInChI=1S/C23H26ClN3O3/c1-3-30-22(28)10-6-13-25-14-7-15-27-19-9-5-4-8-18(19)23(29)26(2)20-12-11-17(24)16-21(20)27/h4-6,8-12,16,25H,3,7,13-15H2,1-2H3/b10-6+
InChIKeyXFEZFJMGNAXLRL-UXBLZVDNSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.17
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-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate (CID 155733718) is ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate is CCOC(=O)/C=C/CNCCCN1c2ccccc2C(=O)N(C)c2ccc(Cl)cc21.
What is the InChIKey of ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate?
The InChIKey is XFEZFJMGNAXLRL-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-30-22(28)10-6-13-25-14-7-15-27-19-9-5-4-8-18(19)23(29)26(2)20-12-11-17(24)16-21(20)27/h4-6,8-12,16,25H,3,7,13-15H2,1-2H3/b10-6+.
What are the key properties of ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate?
ethyl (E)-4-[3-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate has a molecular weight of 427.93 g/mol, XLogP of 4.17, 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-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)propylamino]but-2-enoate is sourced from PubChem (CID 155733718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).