2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

C22H25FN4O3 — CID 11887512

About 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide

2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (PubChem CID 11887512) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• PubChem CID: 11887512
• Molecular Formula: C22H25FN4O3
• Molecular Weight: 412.47 g/mol
• Exact Mass: 412.19
• IUPAC Name: 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide
• SMILES: CN(C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C22H25FN4O3/c1-25(2)13-20(28)24-18-7-8-19-16-9-14(11-27(19)22(18)30)10-26(12-16)21(29)15-3-5-17(23)6-4-15/h3-8,14,16H,9-13H2,1-2H3,(H,24,28)/t14-,16+/m0/s1
• InChIKey: LIKKZVMXXHMUHD-GOEBONIOSA-N
• XLogP: 1.75
• TPSA: 74.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.47
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The IUPAC name of 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide (CID 11887512) is 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide.

What is the SMILES notation for 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The canonical SMILES for 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is CN(C)CC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

The InChIKey is LIKKZVMXXHMUHD-GOEBONIOSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-25(2)13-20(28)24-18-7-8-19-16-9-14(11-27(19)22(18)30)10-26(12-16)21(29)15-3-5-17(23)6-4-15/h3-8,14,16H,9-13H2,1-2H3,(H,24,28)/t14-,16+/m0/s1.

What are the key properties of 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide?

2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide has a molecular weight of 412.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[(1R,9S)-11-(4-fluorobenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]acetamide is sourced from PubChem (CID 11887512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).