3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one

C36H28BrClN4O — CID 136997182

IUPAC3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one
SMILESO=C1CN(Cc2cccc(Cl)c2)Cc2cc3c(Br)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2N1
InChIInChI=1S/C36H28BrClN4O/c37-35-31-20-26-23-41(22-25-11-10-18-30(38)19-25)24-34(43)39-32(26)21-33(31)42(40-35)36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21H,22-24H2,(H,39,43)
InChIKeyOWWXGKHZEBEVDR-UHFFFAOYSA-N
MW648.00 g/mol
LogP8.25
Rot. Bonds6

About 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one

3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one (PubChem CID 136997182) has the molecular formula C36H28BrClN4O and a molecular weight of 648.00 g/mol. Its IUPAC name is 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one.

Molecular Properties

Compound Name3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one
PubChem CID136997182
Molecular FormulaC36H28BrClN4O
Molecular Weight648.00 g/mol
Exact Mass646.11
IUPAC Name3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one
SMILESO=C1CN(Cc2cccc(Cl)c2)Cc2cc3c(Br)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2N1
InChIInChI=1S/C36H28BrClN4O/c37-35-31-20-26-23-41(22-25-11-10-18-30(38)19-25)24-34(43)39-32(26)21-33(31)42(40-35)36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21H,22-24H2,(H,39,43)
InChIKeyOWWXGKHZEBEVDR-UHFFFAOYSA-N
XLogP8.25
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.00
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one?
The IUPAC name of 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one (CID 136997182) is 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one.
What is the SMILES notation for 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one?
The canonical SMILES for 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one is O=C1CN(Cc2cccc(Cl)c2)Cc2cc3c(Br)nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3cc2N1.
What is the InChIKey of 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one?
The InChIKey is OWWXGKHZEBEVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BrClN4O/c37-35-31-20-26-23-41(22-25-11-10-18-30(38)19-25)24-34(43)39-32(26)21-33(31)42(40-35)36(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-21H,22-24H2,(H,39,43).
What are the key properties of 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one?
3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one has a molecular weight of 648.00 g/mol, XLogP of 8.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(3-chlorophenyl)methyl]-1-trityl-7,9-dihydro-5H-pyrazolo[4,5-h][1,4]benzodiazepin-8-one is sourced from PubChem (CID 136997182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).