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

C36H29FN4O — CID 136997202

IUPAC7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one
SMILESO=C1Nc2cc3c(cnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C36H29FN4O/c37-32-18-16-26(17-19-32)25-40-21-20-27-22-28-24-38-41(34(28)23-33(27)39-35(40)42)36(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-24H,20-21,25H2,(H,39,42)
InChIKeyZZRMSSQSLLOHKQ-UHFFFAOYSA-N
MW552.65 g/mol
LogP7.61
Rot. Bonds6

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

7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one (PubChem CID 136997202) has the molecular formula C36H29FN4O and a molecular weight of 552.65 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one
PubChem CID136997202
Molecular FormulaC36H29FN4O
Molecular Weight552.65 g/mol
Exact Mass552.23
IUPAC Name7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one
SMILESO=C1Nc2cc3c(cnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C36H29FN4O/c37-32-18-16-26(17-19-32)25-40-21-20-27-22-28-24-38-41(34(28)23-33(27)39-35(40)42)36(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-24H,20-21,25H2,(H,39,42)
InChIKeyZZRMSSQSLLOHKQ-UHFFFAOYSA-N
XLogP7.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one (CID 136997202) is 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one is O=C1Nc2cc3c(cnn3C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one?
The InChIKey is ZZRMSSQSLLOHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FN4O/c37-32-18-16-26(17-19-32)25-40-21-20-27-22-28-24-38-41(34(28)23-33(27)39-35(40)42)36(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-19,22-24H,20-21,25H2,(H,39,42).
What are the key properties of 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one?
7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one has a molecular weight of 552.65 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one is sourced from PubChem (CID 136997202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).