3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

C24H25FN4O3 — CID 71715559

About 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (PubChem CID 71715559) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
• PubChem CID: 71715559
• Molecular Formula: C24H25FN4O3
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.19
• IUPAC Name: 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
• SMILES: CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)C1CC1
• InChI: InChI=1S/C24H25FN4O3/c1-24(2,32)6-5-13-9-17-16(10-18(13)25)14-7-15(8-14)29-19(11-27-23(31)12-3-4-12)20(21(26)30)28-22(17)29/h9-10,12,14-15,32H,3-4,7-8,11H2,1-2H3,(H2,26,30)(H,27,31)
• InChIKey: IHWRBNJFVZJBQM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 110.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (CID 71715559) is 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

What is the SMILES notation for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The canonical SMILES for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)C1CC1.

What is the InChIKey of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The InChIKey is IHWRBNJFVZJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-24(2,32)6-5-13-9-17-16(10-18(13)25)14-7-15(8-14)29-19(11-27-23(31)12-3-4-12)20(21(26)30)28-22(17)29/h9-10,12,14-15,32H,3-4,7-8,11H2,1-2H3,(H2,26,30)(H,27,31).

What are the key properties of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 71715559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).