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

C25H23FN6O2 — CID 139581301

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

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide (PubChem CID 139581301) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
• PubChem CID: 139581301
• Molecular Formula: C25H23FN6O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2O[C@@H](C)Cn2cnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C25H23FN6O2/c1-14-8-19(26)18(9-22(14)31-11-21(27-12-31)16-6-7-16)25(33)29-20-5-3-4-17-23(20)34-15(2)10-32-13-28-30-24(17)32/h3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,29,33)/t15-/m0/s1
• InChIKey: PUGBLHGLBHMIRO-HNNXBMFYSA-N
• XLogP: 4.49
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide (CID 139581301) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide.

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

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2O[C@@H](C)Cn2cnnc2-3)cc1-n1cnc(C2CC2)c1.

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

The InChIKey is PUGBLHGLBHMIRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-14-8-19(26)18(9-22(14)31-11-21(27-12-31)16-6-7-16)25(33)29-20-5-3-4-17-23(20)34-15(2)10-32-13-28-30-24(17)32/h3-5,8-9,11-13,15-16H,6-7,10H2,1-2H3,(H,29,33)/t15-/m0/s1.

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

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide has a molecular weight of 458.50 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(6S)-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 139581301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).