acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate

C25H29BrN4O2 — CID 167507469

IUPACacetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
SMILESC#C.CC.CCC(=O)OC.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C17H13BrN4.C4H8O2.C2H6.C2H2/c1-11-9-20-16-10-21-17(14-4-2-3-7-19-14)13-8-12(18)5-6-15(13)22(11)16;1-3-4(5)6-2;2*1-2/h2-9H,10H2,1H3;3H2,1-2H3;1-2H3;1-2H
InChIKeyAIXWRUOTHBCKQM-UHFFFAOYSA-N
MW497.44 g/mol
LogP5.53
Rot. Bonds2

About acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate

acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate (PubChem CID 167507469) has the molecular formula C25H29BrN4O2 and a molecular weight of 497.44 g/mol. Its IUPAC name is acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate.

Molecular Properties

Compound Nameacetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
PubChem CID167507469
Molecular FormulaC25H29BrN4O2
Molecular Weight497.44 g/mol
Exact Mass496.15
IUPAC Nameacetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
SMILESC#C.CC.CCC(=O)OC.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C17H13BrN4.C4H8O2.C2H6.C2H2/c1-11-9-20-16-10-21-17(14-4-2-3-7-19-14)13-8-12(18)5-6-15(13)22(11)16;1-3-4(5)6-2;2*1-2/h2-9H,10H2,1H3;3H2,1-2H3;1-2H3;1-2H
InChIKeyAIXWRUOTHBCKQM-UHFFFAOYSA-N
XLogP5.53
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate
CID 158741247
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
8,9-diethyl-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 155237187
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
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 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
CID 21266012
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
1-[(7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-ylidene)amino]propan-2-ol;ethane;methyl propanoate
CID 142028882
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
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
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
8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149

Frequently Asked Questions

What is the IUPAC name of acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate?
The IUPAC name of acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate (CID 167507469) is acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate.
What is the SMILES notation for acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate?
The canonical SMILES for acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate is C#C.CC.CCC(=O)OC.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2.
What is the InChIKey of acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate?
The InChIKey is AIXWRUOTHBCKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4.C4H8O2.C2H6.C2H2/c1-11-9-20-16-10-21-17(14-4-2-3-7-19-14)13-8-12(18)5-6-15(13)22(11)16;1-3-4(5)6-2;2*1-2/h2-9H,10H2,1H3;3H2,1-2H3;1-2H3;1-2H.
What are the key properties of acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate?
acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate has a molecular weight of 497.44 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate is sourced from PubChem (CID 167507469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).