dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C22H27N3O4 — CID 6433326

IUPACdimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCN1c2ccccc2CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H23N3.C4H4O4/c1-19(2)12-13-21-14-15-8-4-5-9-16(15)20(3)17-10-6-7-11-18(17)21;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIXIHQHDWIWNLBO-BTJKTKAUSA-N
MW397.48 g/mol
LogP0.30
Rot. Bonds5

About dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate

dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 6433326) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namedimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID6433326
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namedimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESCN1c2ccccc2CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C18H23N3.C4H4O4/c1-19(2)12-13-21-14-15-8-4-5-9-16(15)20(3)17-10-6-7-11-18(17)21;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIXIHQHDWIWNLBO-BTJKTKAUSA-N
XLogP0.30
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 6433326) is dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is CN1c2ccccc2CN(CC[NH+](C)C)c2ccccc21.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is IXIHQHDWIWNLBO-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H23N3.C4H4O4/c1-19(2)12-13-21-14-15-8-4-5-9-16(15)20(3)17-10-6-7-11-18(17)21;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 397.48 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(11-methyl-6H-benzo[b][1,4]benzodiazepin-5-yl)ethyl]azanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 6433326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).