5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide

C₂₃H₂₀FN₇O₂ — CID 139581321

About 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581321) has the molecular formula C₂₃H₂₀FN₇O₂ and a molecular weight of 445.46 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
• PubChem CID: 139581321
• Molecular Formula: C₂₃H₂₀FN₇O₂
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.17
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C23H20FN7O2/c1-13-9-17(24)16(10-20(13)30-11-19(25-12-30)14-5-6-14)23(32)26-18-4-2-3-15-21(18)33-8-7-31-22(15)27-28-29-31/h2-4,9-12,14H,5-8H2,1H3,(H,26,32)
• InChIKey: YTNHGYBGRLTMDQ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (CID 139581321) is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nnnc2-3)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?

The InChIKey is YTNHGYBGRLTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-13-9-17(24)16(10-20(13)30-11-19(25-12-30)14-5-6-14)23(32)26-18-4-2-3-15-21(18)33-8-7-31-22(15)27-28-29-31/h2-4,9-12,14H,5-8H2,1H3,(H,26,32).

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?

5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 445.46 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139581321 — identifiers, structure, computed properties (public domain)

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