1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

C26H24ClF3N4O5 — CID 139478667

About 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione

1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 139478667) has the molecular formula C26H24ClF3N4O5 and a molecular weight of 564.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• PubChem CID: 139478667
• Molecular Formula: C26H24ClF3N4O5
• Molecular Weight: 564.95 g/mol
• Exact Mass: 564.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione
• SMILES: CN1C(=O)CN(C2CC[C@@H](O)C2)C(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H24ClF3N4O5/c1-32-21(36)14-33(17-9-10-18(35)11-17)24(37)22-23(32)31-25(34(22)13-15-5-7-16(27)8-6-15)38-19-3-2-4-20(12-19)39-26(28,29)30/h2-8,12,17-18,35H,9-11,13-14H2,1H3/t17?,18-/m1/s1
• InChIKey: KQBXJZFRTNBDSV-QRWMCTBCSA-N
• XLogP: 4.61
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.95
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione (CID 139478667) is 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is CN1C(=O)CN(C2CC[C@@H](O)C2)C(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?

The InChIKey is KQBXJZFRTNBDSV-QRWMCTBCSA-N. The full InChI is InChI=1S/C26H24ClF3N4O5/c1-32-21(36)14-33(17-9-10-18(35)11-17)24(37)22-23(32)31-25(34(22)13-15-5-7-16(27)8-6-15)38-19-3-2-4-20(12-19)39-26(28,29)30/h2-8,12,17-18,35H,9-11,13-14H2,1H3/t17?,18-/m1/s1.

What are the key properties of 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione?

1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 564.95 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-7-[(3R)-3-hydroxycyclopentyl]-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-6H-imidazo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 139478667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).