[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid

C31H25BClN5O4 — CID 90365074

IUPAC[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)c1nnc(C)n1-2
InChIInChI=1S/C31H25BClN5O4/c1-18-36-37-30-29(35-31(39)22-7-3-5-20(15-22)21-6-4-8-23(16-21)32(40)41)34-28(19-9-11-24(33)12-10-19)26-17-25(42-2)13-14-27(26)38(18)30/h3-17,29,40-41H,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyVWCLVRGFYOBENW-LJAQVGFWSA-N
MW577.84 g/mol
LogP3.86
Rot. Bonds6

About [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid

[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid (PubChem CID 90365074) has the molecular formula C31H25BClN5O4 and a molecular weight of 577.84 g/mol. Its IUPAC name is [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid
PubChem CID90365074
Molecular FormulaC31H25BClN5O4
Molecular Weight577.84 g/mol
Exact Mass577.17
IUPAC Name[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)c1nnc(C)n1-2
InChIInChI=1S/C31H25BClN5O4/c1-18-36-37-30-29(35-31(39)22-7-3-5-20(15-22)21-6-4-8-23(16-21)32(40)41)34-28(19-9-11-24(33)12-10-19)26-17-25(42-2)13-14-27(26)38(18)30/h3-17,29,40-41H,1-2H3,(H,35,39)/t29-/m0/s1
InChIKeyVWCLVRGFYOBENW-LJAQVGFWSA-N
XLogP3.86
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.84
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid?
The IUPAC name of [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid (CID 90365074) is [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid.
What is the SMILES notation for [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid?
The canonical SMILES for [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)c1cccc(-c3cccc(B(O)O)c3)c1)c1nnc(C)n1-2.
What is the InChIKey of [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid?
The InChIKey is VWCLVRGFYOBENW-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H25BClN5O4/c1-18-36-37-30-29(35-31(39)22-7-3-5-20(15-22)21-6-4-8-23(16-21)32(40)41)34-28(19-9-11-24(33)12-10-19)26-17-25(42-2)13-14-27(26)38(18)30/h3-17,29,40-41H,1-2H3,(H,35,39)/t29-/m0/s1.
What are the key properties of [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid?
[3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid has a molecular weight of 577.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamoyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 90365074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).