5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide

C25H23FN6O3 — CID 139581198

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (PubChem CID 139581198) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
• PubChem CID: 139581198
• Molecular Formula: C25H23FN6O3
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.18
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CO)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C25H23FN6O3/c1-14-7-19(26)18(8-22(14)31-9-21(27-12-31)15-5-6-15)25(34)29-20-4-2-3-17-23(20)35-11-16(10-33)32-13-28-30-24(17)32/h2-4,7-9,12-13,15-16,33H,5-6,10-11H2,1H3,(H,29,34)/t16-/m0/s1
• InChIKey: XJWWGDYUGKRMTJ-INIZCTEOSA-N
• XLogP: 3.63
• TPSA: 107.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (CID 139581198) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](CO)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?

The InChIKey is XJWWGDYUGKRMTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-14-7-19(26)18(8-22(14)31-9-21(27-12-31)15-5-6-15)25(34)29-20-4-2-3-17-23(20)35-11-16(10-33)32-13-28-30-24(17)32/h2-4,7-9,12-13,15-16,33H,5-6,10-11H2,1H3,(H,29,34)/t16-/m0/s1.

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide?

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide has a molecular weight of 474.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(hydroxymethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 139581198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).