(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H22FN5O — CID 172668469

About (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172668469) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 172668469
• Molecular Formula: C21H22FN5O
• Molecular Weight: 379.44 g/mol
• Exact Mass: 379.18
• IUPAC Name: (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ncccc2F)C1
• InChI: InChI=1S/C21H22FN5O/c1-25-8-7-24-20(25)16-4-5-19-15-9-14(11-27(19)21(16)28)10-26(12-15)13-18-17(22)3-2-6-23-18/h2-8,14-15H,9-13H2,1H3/t14-,15+/m0/s1
• InChIKey: JSVDJLYRUXNVMR-LSDHHAIUSA-N
• XLogP: 2.40
• TPSA: 55.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172668469) is (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cn1ccnc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(Cc2ncccc2F)C1.

What is the InChIKey of (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JSVDJLYRUXNVMR-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-25-8-7-24-20(25)16-4-5-19-15-9-14(11-27(19)21(16)28)10-26(12-15)13-18-17(22)3-2-6-23-18/h2-8,14-15H,9-13H2,1H3/t14-,15+/m0/s1.

What are the key properties of (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[(3-fluoro-2-pyridinyl)methyl]-5-(1-methylimidazol-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172668469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).