2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate

C23H25N3O6 — CID 110168886

IUPAC2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)CC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C23H25N3O6/c1-16(27)31-13-11-25(12-14-32-17(2)28)15-22(29)26-20-9-5-3-7-18(20)23(30)24-19-8-4-6-10-21(19)26/h3-10H,11-15H2,1-2H3,(H,24,30)
InChIKeyJCKSSGMYLRCOBM-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate

2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate (PubChem CID 110168886) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate
PubChem CID110168886
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)CC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C23H25N3O6/c1-16(27)31-13-11-25(12-14-32-17(2)28)15-22(29)26-20-9-5-3-7-18(20)23(30)24-19-8-4-6-10-21(19)26/h3-10H,11-15H2,1-2H3,(H,24,30)
InChIKeyJCKSSGMYLRCOBM-UHFFFAOYSA-N
XLogP2.35
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate 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

2-[2-acetyloxyethyl-[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]amino]ethyl acetate
CID 110168875
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13285855
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
11-[4-(dimethylamino)butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054136
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
4-[2-[bis(2-methoxyethyl)amino]acetyl]spiro[1H-quinoxaline-3,1'-cyclopentane]-2-one
CID 55470601
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 14674792
10-[2-[2-(dimethylamino)ethyl-(2-methylprop-2-enyl)amino]acetyl]-3-methyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549945
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-3-propan-2-yl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549818

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate?
The IUPAC name of 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate (CID 110168886) is 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate.
What is the SMILES notation for 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate?
The canonical SMILES for 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate?
The InChIKey is JCKSSGMYLRCOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-16(27)31-13-11-25(12-14-32-17(2)28)15-22(29)26-20-9-5-3-7-18(20)23(30)24-19-8-4-6-10-21(19)26/h3-10H,11-15H2,1-2H3,(H,24,30).
What are the key properties of 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate?
2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate has a molecular weight of 439.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate is sourced from PubChem (CID 110168886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).