dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane

C56H46BBr3Cl2N6O10S2 — CID 159934158

IUPACdichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane
SMILESBrB(Br)Br.COc1ccc(Cc2ccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)cn2)cc1.ClCCl.O=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C28H23N3O5S.C27H21N3O5S.CH2Cl2.BBr3/c1-36-22-11-7-18(8-12-22)14-21-10-6-19(16-29-21)17-30-27(32)20-9-13-26-24(15-20)31-28(33)23-4-2-3-5-25(23)37(26,34)35;31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)36(25,34)35;2-1-3;2-1(3)4/h2-13,15-16H,14,17H2,1H3,(H,30,32)(H,31,33);1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33);1H2;
InChIKeyOAAGOGSFFJNDJH-UHFFFAOYSA-N
MW1348.58 g/mol
LogP11.29
Rot. Bonds11

About dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane

dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane (PubChem CID 159934158) has the molecular formula C56H46BBr3Cl2N6O10S2 and a molecular weight of 1348.58 g/mol. Its IUPAC name is dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane.

Molecular Properties

Compound Namedichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane
PubChem CID159934158
Molecular FormulaC56H46BBr3Cl2N6O10S2
Molecular Weight1348.58 g/mol
Exact Mass1343.97
IUPAC Namedichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane
SMILESBrB(Br)Br.COc1ccc(Cc2ccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)cn2)cc1.ClCCl.O=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C28H23N3O5S.C27H21N3O5S.CH2Cl2.BBr3/c1-36-22-11-7-18(8-12-22)14-21-10-6-19(16-29-21)17-30-27(32)20-9-13-26-24(15-20)31-28(33)23-4-2-3-5-25(23)37(26,34)35;31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)36(25,34)35;2-1-3;2-1(3)4/h2-13,15-16H,14,17H2,1H3,(H,30,32)(H,31,33);1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33);1H2;
InChIKeyOAAGOGSFFJNDJH-UHFFFAOYSA-N
XLogP11.29
TPSA239.92 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.58
LogP ≤ 511.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane with MolForge

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Related Compounds

N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126716873
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139436453
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148
N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741
6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126697142
N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910700
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
6,11,11-trioxo-N-[[2-(1,3-thiazol-2-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719636
N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 163607024

Frequently Asked Questions

What is the IUPAC name of dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane?
The IUPAC name of dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane (CID 159934158) is dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane.
What is the SMILES notation for dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane?
The canonical SMILES for dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane is BrB(Br)Br.COc1ccc(Cc2ccc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3S4(=O)=O)cn2)cc1.ClCCl.O=C(NCc1ccc(Cc2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane?
The InChIKey is OAAGOGSFFJNDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5S.C27H21N3O5S.CH2Cl2.BBr3/c1-36-22-11-7-18(8-12-22)14-21-10-6-19(16-29-21)17-30-27(32)20-9-13-26-24(15-20)31-28(33)23-4-2-3-5-25(23)37(26,34)35;31-21-10-6-17(7-11-21)13-20-9-5-18(15-28-20)16-29-26(32)19-8-12-25-23(14-19)30-27(33)22-3-1-2-4-24(22)36(25,34)35;2-1-3;2-1(3)4/h2-13,15-16H,14,17H2,1H3,(H,30,32)(H,31,33);1-12,14-15,31H,13,16H2,(H,29,32)(H,30,33);1H2;.
What are the key properties of dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane?
dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane has a molecular weight of 1348.58 g/mol, XLogP of 11.29, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane is sourced from PubChem (CID 159934158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).