[4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

C187H198ClFN18O24S6 — CID 158183331

About [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone

[4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 158183331) has the molecular formula C187H198ClFN18O24S6 and a molecular weight of 3328.60 g/mol. Its IUPAC name is [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
• PubChem CID: 158183331
• Molecular Formula: C187H198ClFN18O24S6
• Molecular Weight: 3328.60 g/mol
• Exact Mass: 3325.28
• IUPAC Name: [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
• SMILES: CCCCc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.CCOc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.COc1cc(C)c(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC.COc1cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc(OC)c1.Cc1cc(C)cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C33H37N3O3S.C32H35N3O6S.C31H33N3O5S.C31H33N3O4S.C31H33N3O3S.C29H27ClFN3O3S/c1-2-3-7-26-11-13-27(14-12-26)24-35-20-6-21-36(23-22-35)33(37)30-17-15-28(16-18-30)25-40(38,39)31-10-4-8-29-9-5-19-34-32(29)31;1-22-19-27(40-2)31(41-3)30(36)26(22)20-34-15-6-16-35(18-17-34)32(37)25-12-10-23(11-13-25)21-42(38,39)28-9-4-7-24-8-5-14-33-29(24)28;1-38-27-18-24(19-28(20-27)39-2)21-33-14-5-15-34(17-16-33)31(35)26-11-9-23(10-12-26)22-40(36,37)29-8-3-6-25-7-4-13-32-30(25)29;1-2-38-28-15-11-24(12-16-28)22-33-18-5-19-34(21-20-33)31(35)27-13-9-25(10-14-27)23-39(36,37)29-8-3-6-26-7-4-17-32-30(26)29;1-23-18-24(2)20-26(19-23)21-33-14-5-15-34(17-16-33)31(35)28-11-9-25(10-12-28)22-38(36,37)29-8-3-6-27-7-4-13-32-30(27)29;30-25-12-11-24(26(31)18-25)19-33-14-3-15-34(17-16-33)29(35)23-9-7-21(8-10-23)20-38(36,37)27-6-1-4-22-5-2-13-32-28(22)27/h4-5,8-19H,2-3,6-7,20-25H2,1H3;4-5,7-14,19,36H,6,15-18,20-21H2,1-3H3;3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3;3-4,6-17H,2,5,18-23H2,1H3;3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3;1-2,4-13,18H,3,14-17,19-20H2
• InChIKey: FYVYIIOVOZRIEH-UHFFFAOYSA-N
• XLogP: 30.54
• TPSA: 489.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3328.60
LogP ≤ 5	30.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The IUPAC name of [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 158183331) is [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.

What is the SMILES notation for [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The canonical SMILES for [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is CCCCc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.CCOc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.COc1cc(C)c(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c(O)c1OC.COc1cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc(OC)c1.Cc1cc(C)cc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

The InChIKey is FYVYIIOVOZRIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3S.C32H35N3O6S.C31H33N3O5S.C31H33N3O4S.C31H33N3O3S.C29H27ClFN3O3S/c1-2-3-7-26-11-13-27(14-12-26)24-35-20-6-21-36(23-22-35)33(37)30-17-15-28(16-18-30)25-40(38,39)31-10-4-8-29-9-5-19-34-32(29)31;1-22-19-27(40-2)31(41-3)30(36)26(22)20-34-15-6-16-35(18-17-34)32(37)25-12-10-23(11-13-25)21-42(38,39)28-9-4-7-24-8-5-14-33-29(24)28;1-38-27-18-24(19-28(20-27)39-2)21-33-14-5-15-34(17-16-33)31(35)26-11-9-23(10-12-26)22-40(36,37)29-8-3-6-25-7-4-13-32-30(25)29;1-2-38-28-15-11-24(12-16-28)22-33-18-5-19-34(21-20-33)31(35)27-13-9-25(10-14-27)23-39(36,37)29-8-3-6-26-7-4-17-32-30(26)29;1-23-18-24(2)20-26(19-23)21-33-14-5-15-34(17-16-33)31(35)28-11-9-25(10-12-28)22-38(36,37)29-8-3-6-27-7-4-13-32-30(27)29;30-25-12-11-24(26(31)18-25)19-33-14-3-15-34(17-16-33)29(35)23-9-7-21(8-10-23)20-38(36,37)27-6-1-4-22-5-2-13-32-28(22)27/h4-5,8-19H,2-3,6-7,20-25H2,1H3;4-5,7-14,19,36H,6,15-18,20-21H2,1-3H3;3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3;3-4,6-17H,2,5,18-23H2,1H3;3-4,6-13,18-20H,5,14-17,21-22H2,1-2H3;1-2,4-13,18H,3,14-17,19-20H2.

What are the key properties of [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?

[4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 3328.60 g/mol, XLogP of 30.54, 45 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-butylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chloro-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-ethoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2-hydroxy-3,4-dimethoxy-6-methylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 158183331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).