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

C31H32FN5O3 — CID 174299799

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

8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174299799) has the molecular formula C31H32FN5O3 and a molecular weight of 541.63 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174299799
• Molecular Formula: C31H32FN5O3
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.25
• IUPAC Name: 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1
• InChI: InChI=1S/C31H32FN5O3/c1-31(2,3)21-9-11-24-20(15-21)13-14-37-29(35-24)26(28(33)38)27(36-37)19-7-5-18(6-8-19)17-34-30(39)23-16-22(32)10-12-25(23)40-4/h5-12,15-16,35H,13-14,17H2,1-4H3,(H2,33,38)(H,34,39)
• InChIKey: IFNUBKZQMDYHGL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 111.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174299799) is 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

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

The canonical SMILES for 8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1.

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

The InChIKey is IFNUBKZQMDYHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3/c1-31(2,3)21-9-11-24-20(15-21)13-14-37-29(35-24)26(28(33)38)27(36-37)19-7-5-18(6-8-19)17-34-30(39)23-16-22(32)10-12-25(23)40-4/h5-12,15-16,35H,13-14,17H2,1-4H3,(H2,33,38)(H,34,39).

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

8-tert-butyl-2-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 541.63 g/mol, XLogP of 5.32, 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-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174299799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).