5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane

C25H26FN7O2 — CID 157263686

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane (PubChem CID 157263686) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane
• PubChem CID: 157263686
• Molecular Formula: C25H26FN7O2
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.21
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane
• SMILES: C.Cc1cc(F)c(C(=O)Nc2cccc3c2OC[C@H](C)n2nnnc2-3)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C24H22FN7O2.CH4/c1-13-8-18(25)17(9-21(13)31-10-20(26-12-31)15-6-7-15)24(33)27-19-5-3-4-16-22(19)34-11-14(2)32-23(16)28-29-30-32;/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3,(H,27,33);1H4/t14-;/m0./s1
• InChIKey: AXTGWZJEFIGTOR-UQKRIMTDSA-N
• XLogP: 4.69
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	4.69
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-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane (CID 157263686) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane.

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

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

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

The InChIKey is AXTGWZJEFIGTOR-UQKRIMTDSA-N. The full InChI is InChI=1S/C24H22FN7O2.CH4/c1-13-8-18(25)17(9-21(13)31-10-20(26-12-31)15-6-7-15)24(33)27-19-5-3-4-16-22(19)34-11-14(2)32-23(16)28-29-30-32;/h3-5,8-10,12,14-15H,6-7,11H2,1-2H3,(H,27,33);1H4/t14-;/m0./s1.

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

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane has a molecular weight of 475.53 g/mol, XLogP of 4.69, 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)-2-fluoro-4-methyl-N-[(5S)-5-methyl-5,6-dihydrotetrazolo[1,5-d][1,4]benzoxazepin-8-yl]benzamide;methane is sourced from PubChem (CID 157263686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).