8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile

C27H24BrN5O2 — CID 167151687

About 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile

8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile (PubChem CID 167151687) has the molecular formula C27H24BrN5O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile.

Molecular Properties

• Compound Name: 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile
• PubChem CID: 167151687
• Molecular Formula: C27H24BrN5O2
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.11
• IUPAC Name: 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile
• SMILES: COc1ccccc1C(O)NCc1ccc(-c2nn3c(c2C#N)Nc2ccc(Br)cc2CC3)cc1
• InChI: InChI=1S/C27H24BrN5O2/c1-35-24-5-3-2-4-21(24)27(34)30-16-17-6-8-18(9-7-17)25-22(15-29)26-31-23-11-10-20(28)14-19(23)12-13-33(26)32-25/h2-11,14,27,30-31,34H,12-13,16H2,1H3
• InChIKey: WHQWKHCABJQOOF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 95.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?

The IUPAC name of 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile (CID 167151687) is 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile.

What is the SMILES notation for 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?

The canonical SMILES for 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile is COc1ccccc1C(O)NCc1ccc(-c2nn3c(c2C#N)Nc2ccc(Br)cc2CC3)cc1.

What is the InChIKey of 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?

The InChIKey is WHQWKHCABJQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN5O2/c1-35-24-5-3-2-4-21(24)27(34)30-16-17-6-8-18(9-7-17)25-22(15-29)26-31-23-11-10-20(28)14-19(23)12-13-33(26)32-25/h2-11,14,27,30-31,34H,12-13,16H2,1H3.

What are the key properties of 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?

8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile has a molecular weight of 530.43 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-[4-[[[hydroxy-(2-methoxyphenyl)methyl]amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile is sourced from PubChem (CID 167151687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).