methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide

C21H20Br2N4O2 — CID 153438295

IUPACmethyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
SMILESBr.COC(=O)CC[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C21H19BrN4O2.BrH/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;/h3-6,8,10-12,17H,7,9H2,1-2H3;1H/t17-;/m1./s1
InChIKeyXFTGERFPJOZCJP-UNTBIKODSA-N
MW520.23 g/mol
LogP4.76
Rot. Bonds4

About methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide

methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide (PubChem CID 153438295) has the molecular formula C21H20Br2N4O2 and a molecular weight of 520.23 g/mol. Its IUPAC name is methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide.

Molecular Properties

Compound Namemethyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
PubChem CID153438295
Molecular FormulaC21H20Br2N4O2
Molecular Weight520.23 g/mol
Exact Mass518.00
IUPAC Namemethyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
SMILESBr.COC(=O)CC[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
InChIInChI=1S/C21H19BrN4O2.BrH/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;/h3-6,8,10-12,17H,7,9H2,1-2H3;1H/t17-;/m1./s1
InChIKeyXFTGERFPJOZCJP-UNTBIKODSA-N
XLogP4.76
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 71509510
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
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
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
(4S)-8-bromo-1-methyl-4-propyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 71142572
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
CID 170176846
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
methyl 3-(8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)propanoate
CID 135305403
methyl 3-[(4S)-8-bromo-1-cyclopropyl-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 129262782
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]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 methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide?
The IUPAC name of 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) is methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide.
What is the SMILES notation for methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide?
The canonical SMILES for methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide is Br.COC(=O)CC[C@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.
What is the InChIKey of methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide?
The InChIKey is XFTGERFPJOZCJP-UNTBIKODSA-N. The full InChI is InChI=1S/C21H19BrN4O2.BrH/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21;/h3-6,8,10-12,17H,7,9H2,1-2H3;1H/t17-;/m1./s1.
What are the key properties of methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide?
methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide has a molecular weight of 520.23 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide is sourced from PubChem (CID 153438295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).