3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate

C24H25BrN4O2 — CID 170176846

IUPAC3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
SMILESCCCC(=O)OCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C24H25BrN4O2/c1-3-7-22(30)31-13-6-9-20-24-27-15-16(2)29(24)21-11-10-17(25)14-18(21)23(28-20)19-8-4-5-12-26-19/h4-5,8,10-12,14-15,20H,3,6-7,9,13H2,1-2H3/t20-/m0/s1
InChIKeyAJWKKUZYHNZGPS-FQEVSTJZSA-N
MW481.39 g/mol
LogP5.35
Rot. Bonds7

About 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate

3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate (PubChem CID 170176846) has the molecular formula C24H25BrN4O2 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate.

Molecular Properties

Compound Name3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
PubChem CID170176846
Molecular FormulaC24H25BrN4O2
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
SMILESCCCC(=O)OCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C24H25BrN4O2/c1-3-7-22(30)31-13-6-9-20-24-27-15-16(2)29(24)21-11-10-17(25)14-18(21)23(28-20)19-8-4-5-12-26-19/h4-5,8,10-12,14-15,20H,3,6-7,9,13H2,1-2H3/t20-/m0/s1
InChIKeyAJWKKUZYHNZGPS-FQEVSTJZSA-N
XLogP5.35
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate 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

4-O-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl butanedioate
CID 170176743
ethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]propanoate
CID 155453096
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 71142572
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
ethyl 1-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoyloxy]cyclopropane-1-carboxylate
CID 155453099
1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate
CID 170176826
2,4-dimethylpentan-3-yloxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 155453083
1-O'-[2-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]ethyl] 1-O-methyl cyclopropane-1,1-dicarboxylate
CID 170176741
benzenesulfonic acid;methyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 23658607
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2,2-difluoropropanoic acid
CID 178070384
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoic acid;chloromethyl carbonochloridate;chloromethyl methyl carbonate;methoxycarbonyloxymethyl 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 167539899

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate?
The IUPAC name of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate (CID 170176846) is 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate.
What is the SMILES notation for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate?
The canonical SMILES for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate is CCCC(=O)OCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.
What is the InChIKey of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate?
The InChIKey is AJWKKUZYHNZGPS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25BrN4O2/c1-3-7-22(30)31-13-6-9-20-24-27-15-16(2)29(24)21-11-10-17(25)14-18(21)23(28-20)19-8-4-5-12-26-19/h4-5,8,10-12,14-15,20H,3,6-7,9,13H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate?
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate has a molecular weight of 481.39 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate is sourced from PubChem (CID 170176846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).