8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C32H34FN5O3 — CID 174299800

About 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174299800) has the molecular formula C32H34FN5O3 and a molecular weight of 555.65 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174299800
• Molecular Formula: C32H34FN5O3
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.26
• IUPAC Name: 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: COc1cc(F)ccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C
• InChI: InChI=1S/C32H34FN5O3/c1-18-14-20(6-7-21(18)17-35-31(40)24-10-9-23(33)16-26(24)41-5)28-27(29(34)39)30-36-25-11-8-22(32(2,3)4)15-19(25)12-13-38(30)37-28/h6-11,14-16,36H,12-13,17H2,1-5H3,(H2,34,39)(H,35,40)
• InChIKey: ITVNJKOQWQDWKT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174299800) is 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

What is the SMILES notation for 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1cc(F)ccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C.

What is the InChIKey of 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is ITVNJKOQWQDWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O3/c1-18-14-20(6-7-21(18)17-35-31(40)24-10-9-23(33)16-26(24)41-5)28-27(29(34)39)30-36-25-11-8-22(32(2,3)4)15-19(25)12-13-38(30)37-28/h6-11,14-16,36H,12-13,17H2,1-5H3,(H2,34,39)(H,35,40).

What are the key properties of 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-[4-[[(4-fluoro-2-methoxybenzoyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174299800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).