methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate

C26H30FN5O5 — CID 67891936

About methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 67891936) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 67891936
• Molecular Formula: C26H30FN5O5
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.22
• IUPAC Name: methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(CF)CC3)CCO4)cc2[nH]1
• InChI: InChI=1S/C26H30FN5O5/c1-16-11-18(17-3-4-20-21(13-17)29-23(28-20)30-24(33)36-2)12-19-14-32(9-10-37-22(16)19)25(34)31-7-5-26(35,15-27)6-8-31/h3-4,11-13,35H,5-10,14-15H2,1-2H3,(H2,28,29,30,33)
• InChIKey: RUFMWECJPNHNGF-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 120.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate (CID 67891936) is methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCC(O)(CF)CC3)CCO4)cc2[nH]1.

What is the InChIKey of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is RUFMWECJPNHNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-16-11-18(17-3-4-20-21(13-17)29-23(28-20)30-24(33)36-2)12-19-14-32(9-10-37-22(16)19)25(34)31-7-5-26(35,15-27)6-8-31/h3-4,11-13,35H,5-10,14-15H2,1-2H3,(H2,28,29,30,33).

What are the key properties of methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate?

methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 511.55 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 67891936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).