10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C17H18FN5O — CID 123819018

About 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 123819018) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

• Compound Name: 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
• PubChem CID: 123819018
• Molecular Formula: C17H18FN5O
• Molecular Weight: 327.36 g/mol
• Exact Mass: 327.15
• IUPAC Name: 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
• SMILES: C=C(F)C(=C)c1nnn2c1COC1CN(Cc3ccccn3)CC12
• InChI: InChI=1S/C17H18FN5O/c1-11(12(2)18)17-15-10-24-16-9-22(7-13-5-3-4-6-19-13)8-14(16)23(15)21-20-17/h3-6,14,16H,1-2,7-10H2
• InChIKey: NTHMZUDBYJAJQJ-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.36
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?

The IUPAC name of 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 123819018) is 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

What is the SMILES notation for 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?

The canonical SMILES for 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is C=C(F)C(=C)c1nnn2c1COC1CN(Cc3ccccn3)CC12.

What is the InChIKey of 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?

The InChIKey is NTHMZUDBYJAJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-11(12(2)18)17-15-10-24-16-9-22(7-13-5-3-4-6-19-13)8-14(16)23(15)21-20-17/h3-6,14,16H,1-2,7-10H2.

What are the key properties of 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?

10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 327.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-fluorobuta-1,3-dien-2-yl)-4-(pyridin-2-ylmethyl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 123819018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).