5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

C22H23N5O3 — CID 163292789

About 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide

5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (PubChem CID 163292789) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• PubChem CID: 163292789
• Molecular Formula: C22H23N5O3
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.18
• IUPAC Name: 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
• SMILES: CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)c1ccc2[nH]c(C(N)=O)cc2n1
• InChI: InChI=1S/C22H23N5O3/c1-3-12(2)19-21(29)26-14-7-5-4-6-13(14)11-27(19)22(30)16-9-8-15-17(25-16)10-18(24-15)20(23)28/h4-10,12,19,24H,3,11H2,1-2H3,(H2,23,28)(H,26,29)
• InChIKey: UJAQAOMAKISJLF-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The IUPAC name of 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide (CID 163292789) is 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide.

What is the SMILES notation for 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The canonical SMILES for 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is CCC(C)C1C(=O)Nc2ccccc2CN1C(=O)c1ccc2[nH]c(C(N)=O)cc2n1.

What is the InChIKey of 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

The InChIKey is UJAQAOMAKISJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-3-12(2)19-21(29)26-14-7-5-4-6-13(14)11-27(19)22(30)16-9-8-15-17(25-16)10-18(24-15)20(23)28/h4-10,12,19,24H,3,11H2,1-2H3,(H2,23,28)(H,26,29).

What are the key properties of 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide?

5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-butan-2-yl-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carbonyl)-1H-pyrrolo[3,2-b]pyridine-2-carboxamide is sourced from PubChem (CID 163292789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).