N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide

C25H32FN5O — CID 42328813

About N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide

N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide (PubChem CID 42328813) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
• PubChem CID: 42328813
• Molecular Formula: C25H32FN5O
• Molecular Weight: 437.56 g/mol
• Exact Mass: 437.26
• IUPAC Name: N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide
• SMILES: CC1(C)[C@H]2CC=C(CN3CCc4nnc(CNC(=O)Cc5cccc(F)c5)n4CC3)[C@@H]1C2
• InChI: InChI=1S/C25H32FN5O/c1-25(2)19-7-6-18(21(25)14-19)16-30-9-8-22-28-29-23(31(22)11-10-30)15-27-24(32)13-17-4-3-5-20(26)12-17/h3-6,12,19,21H,7-11,13-16H2,1-2H3,(H,27,32)/t19-,21-/m0/s1
• InChIKey: VLZRFEUFZZLGFV-FPOVZHCZSA-N
• XLogP: 3.13
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?

The IUPAC name of N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide (CID 42328813) is N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide.

What is the SMILES notation for N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?

The canonical SMILES for N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide is CC1(C)[C@H]2CC=C(CN3CCc4nnc(CNC(=O)Cc5cccc(F)c5)n4CC3)[C@@H]1C2.

What is the InChIKey of N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?

The InChIKey is VLZRFEUFZZLGFV-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32FN5O/c1-25(2)19-7-6-18(21(25)14-19)16-30-9-8-22-28-29-23(31(22)11-10-30)15-27-24(32)13-17-4-3-5-20(26)12-17/h3-6,12,19,21H,7-11,13-16H2,1-2H3,(H,27,32)/t19-,21-/m0/s1.

What are the key properties of N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide?

N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 437.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 42328813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).