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

C48H45Br2Cl3N8O12 — CID 167539899

IUPAC3-[(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
SMILESCOC(=O)OCCl.COC(=O)OCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CCC(=O)O.O=C(Cl)OCCl
InChIInChI=1S/C23H21BrN4O5.C20H17BrN4O2.C3H5ClO3.C2H2Cl2O2/c1-14-12-26-22-18(7-9-20(29)32-13-33-23(30)31-2)27-21(17-5-3-4-10-25-17)16-11-15(24)6-8-19(16)28(14)22;1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20;1-6-3(5)7-2-4;3-1-6-2(4)5/h3-6,8,10-12,18H,7,9,13H2,1-2H3;2-5,7,9-11,16H,6,8H2,1H3,(H,26,27);2H2,1H3;1H2/t18-;16-;;/m00../s1
InChIKeyBATLAGLAUCXNSW-GCUDLLHVSA-N
MW1192.10 g/mol
LogP10.91
Rot. Bonds12

About 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

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 (PubChem CID 167539899) has the molecular formula C48H45Br2Cl3N8O12 and a molecular weight of 1192.10 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]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.

Molecular Properties

Compound Name3-[(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
PubChem CID167539899
Molecular FormulaC48H45Br2Cl3N8O12
Molecular Weight1192.10 g/mol
Exact Mass1188.06
IUPAC Name3-[(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
SMILESCOC(=O)OCCl.COC(=O)OCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CCC(=O)O.O=C(Cl)OCCl
InChIInChI=1S/C23H21BrN4O5.C20H17BrN4O2.C3H5ClO3.C2H2Cl2O2/c1-14-12-26-22-18(7-9-20(29)32-13-33-23(30)31-2)27-21(17-5-3-4-10-25-17)16-11-15(24)6-8-19(16)28(14)22;1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20;1-6-3(5)7-2-4;3-1-6-2(4)5/h3-6,8,10-12,18H,7,9,13H2,1-2H3;2-5,7,9-11,16H,6,8H2,1H3,(H,26,27);2H2,1H3;1H2/t18-;16-;;/m00../s1
InChIKeyBATLAGLAUCXNSW-GCUDLLHVSA-N
XLogP10.91
TPSA247.10 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.10
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

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
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-[(4R)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;hydrobromide
CID 153438295
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
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
3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propyl butanoate
CID 170176846
3-(8-chloro-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)propanoic acid
CID 135305437
pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
CID 155453282
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
[4-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]-2-oxobutoxy]methyl methyl carbonate
CID 155453149
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

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]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?
The IUPAC name of 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) is 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.
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]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?
The canonical SMILES for 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 is COC(=O)OCCl.COC(=O)OCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.Cc1cnc2n1-c1ccc(Br)cc1C(c1ccccn1)=N[C@H]2CCC(=O)O.O=C(Cl)OCCl.
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]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?
The InChIKey is BATLAGLAUCXNSW-GCUDLLHVSA-N. The full InChI is InChI=1S/C23H21BrN4O5.C20H17BrN4O2.C3H5ClO3.C2H2Cl2O2/c1-14-12-26-22-18(7-9-20(29)32-13-33-23(30)31-2)27-21(17-5-3-4-10-25-17)16-11-15(24)6-8-19(16)28(14)22;1-12-11-23-20-16(6-8-18(26)27)24-19(15-4-2-3-9-22-15)14-10-13(21)5-7-17(14)25(12)20;1-6-3(5)7-2-4;3-1-6-2(4)5/h3-6,8,10-12,18H,7,9,13H2,1-2H3;2-5,7,9-11,16H,6,8H2,1H3,(H,26,27);2H2,1H3;1H2/t18-;16-;;/m00../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]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?
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 has a molecular weight of 1192.10 g/mol, XLogP of 10.91, 12 rotatable bonds, 1 hydrogen bond donors, and 19 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]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 is sourced from PubChem (CID 167539899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).