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

C24H21F2N7O2 — CID 139581355

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

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (PubChem CID 139581355) has the molecular formula C24H21F2N7O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
• PubChem CID: 139581355
• Molecular Formula: C24H21F2N7O2
• Molecular Weight: 477.48 g/mol
• Exact Mass: 477.17
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](CF)n2nnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C24H21F2N7O2/c1-13-7-18(26)17(8-21(13)32-10-20(27-12-32)14-5-6-14)24(34)28-19-4-2-3-16-22(19)35-11-15(9-25)33-23(16)29-30-31-33/h2-4,7-8,10,12,14-15H,5-6,9,11H2,1H3,(H,28,34)/t15-/m1/s1
• InChIKey: WCXUGLKCIPGNJI-OAHLLOKOSA-N
• XLogP: 4.01
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide (CID 139581355) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide.

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

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@@H](CF)n2nnnc2-3)cc1-n1cnc(C2CC2)c1.

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

The InChIKey is WCXUGLKCIPGNJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21F2N7O2/c1-13-7-18(26)17(8-21(13)32-10-20(27-12-32)14-5-6-14)24(34)28-19-4-2-3-16-22(19)35-11-15(9-25)33-23(16)29-30-31-33/h2-4,7-8,10,12,14-15H,5-6,9,11H2,1H3,(H,28,34)/t15-/m1/s1.

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

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide has a molecular weight of 477.48 g/mol, XLogP of 4.01, 5 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)-2-fluoro-N-[(5S)-5-(fluoromethyl)-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]-4-methylbenzamide is sourced from PubChem (CID 139581355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).