1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one

C₁₈₁H₂₂₅ClF₂N₃₂O₁₁ — CID 159536255

About 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one

1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one (PubChem CID 159536255) has the molecular formula C₁₈₁H₂₂₅ClF₂N₃₂O₁₁ and a molecular weight of 3098.45 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
• PubChem CID: 159536255
• Molecular Formula: C₁₈₁H₂₂₅ClF₂N₃₂O₁₁
• Molecular Weight: 3098.45 g/mol
• Exact Mass: 3095.77
• IUPAC Name: 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
• SMILES: Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)C(=O)C3)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3=O)C2=O)cc1.Cc1ccc(CN2CC[C@@H](N3CCCN(c4ccc(C)cn4)CC3)C2=O)cc1.Cc1ccc(N2CCCN(C3CCN(c4ccc(Cl)c(F)c4)C3=O)CC2)nc1.Cc1ccc(N2CCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2=O)nc1
• InChI: InChI=1S/3C24H32N4O.C23H30N4O.2C22H26N4O2.C21H24ClFN4O.C21H23FN4O2/c3*1-18-5-8-20(9-6-18)16-26-12-11-21(23(26)29)28-14-13-27(17-24(28,3)4)22-10-7-19(2)15-25-22;1-18-4-7-20(8-5-18)17-27-13-10-21(23(27)28)25-11-3-12-26(15-14-25)22-9-6-19(2)16-24-22;1-16-3-6-18(7-4-16)14-25-10-9-19(22(25)28)26-12-11-24(15-21(26)27)20-8-5-17(2)13-23-20;1-16-3-6-18(7-4-16)14-25-10-9-19(22(25)28)24-11-12-26(21(27)15-24)20-8-5-17(2)13-23-20;1-15-3-6-20(24-14-15)26-9-2-8-25(11-12-26)19-7-10-27(21(19)28)16-4-5-17(22)18(23)13-16;1-15-2-7-19(23-12-15)26-11-10-24(14-20(26)27)18-8-9-25(21(18)28)13-16-3-5-17(22)6-4-16/h3*5-10,15,21H,11-14,16-17H2,1-4H3;4-9,16,21H,3,10-15,17H2,1-2H3;2*3-8,13,19H,9-12,14-15H2,1-2H3;3-6,13-14,19H,2,7-12H2,1H3;2-7,12,18H,8-11,13-14H2,1H3/t;;;21-;;;;/m...1..../s1
• InChIKey: MDPYQBZBKTXBOR-NVUYVDNISA-N
• XLogP: 22.99
• TPSA: 368.65 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3098.45
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?

The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one (CID 159536255) is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one.

What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?

The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one is Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)C(=O)C3)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3(C)C)C2=O)cc1.Cc1ccc(CN2CCC(N3CCN(c4ccc(C)cn4)CC3=O)C2=O)cc1.Cc1ccc(CN2CC[C@@H](N3CCCN(c4ccc(C)cn4)CC3)C2=O)cc1.Cc1ccc(N2CCCN(C3CCN(c4ccc(Cl)c(F)c4)C3=O)CC2)nc1.Cc1ccc(N2CCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2=O)nc1.

What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?

The InChIKey is MDPYQBZBKTXBOR-NVUYVDNISA-N. The full InChI is InChI=1S/3C24H32N4O.C23H30N4O.2C22H26N4O2.C21H24ClFN4O.C21H23FN4O2/c3*1-18-5-8-20(9-6-18)16-26-12-11-21(23(26)29)28-14-13-27(17-24(28,3)4)22-10-7-19(2)15-25-22;1-18-4-7-20(8-5-18)17-27-13-10-21(23(27)28)25-11-3-12-26(15-14-25)22-9-6-19(2)16-24-22;1-16-3-6-18(7-4-16)14-25-10-9-19(22(25)28)26-12-11-24(15-21(26)27)20-8-5-17(2)13-23-20;1-16-3-6-18(7-4-16)14-25-10-9-19(22(25)28)24-11-12-26(21(27)15-24)20-8-5-17(2)13-23-20;1-15-3-6-20(24-14-15)26-9-2-8-25(11-12-26)19-7-10-27(21(19)28)16-4-5-17(22)18(23)13-16;1-15-2-7-19(23-12-15)26-11-10-24(14-20(26)27)18-8-9-25(21(18)28)13-16-3-5-17(22)6-4-16/h3*5-10,15,21H,11-14,16-17H2,1-4H3;4-9,16,21H,3,10-15,17H2,1-2H3;2*3-8,13,19H,9-12,14-15H2,1-2H3;3-6,13-14,19H,2,7-12H2,1H3;2-7,12,18H,8-11,13-14H2,1H3/t;;;21-;;;;/m...1..../s1.

What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one?

1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one has a molecular weight of 3098.45 g/mol, XLogP of 22.99, 31 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;tris(3-[2,2-dimethyl-4-(5-methyl-2-pyridinyl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one);4-[1-[(4-fluorophenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one;(3R)-1-[(4-methylphenyl)methyl]-3-[4-(5-methyl-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one;1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(5-methyl-2-pyridinyl)piperazin-2-one;4-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-1-(5-methyl-2-pyridinyl)piperazin-2-one is sourced from PubChem (CID 159536255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159536255 — identifiers, structure, computed properties (public domain)

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