[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
C208H202Cl4F4N22O23S7 — CID 159029407
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.Cc1ccc(C)c(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)cc(Cl)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)ccc2O)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.[C-]#[N+]c1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1
InChIInChI=1S/C31H33N3O3S.C30H27F4N3O3S.C30H28N4O3S.C30H31N3O4S.C29H27Cl2N3O3S.C29H28ClN3O4S.C29H28ClN3O3S/c1-23-9-10-24(2)28(20-23)21-33-16-5-17-34(19-18-33)31(35)27-13-11-25(12-14-27)22-38(36,37)29-8-3-6-26-7-4-15-32-30(26)29;31-26-18-22(9-12-25(26)30(32,33)34)19-36-14-3-15-37(17-16-36)29(38)24-10-7-21(8-11-24)20-41(39,40)27-6-1-4-23-5-2-13-35-28(23)27;1-31-27-14-10-23(11-15-27)21-33-17-4-18-34(20-19-33)30(35)26-12-8-24(9-13-26)22-38(36,37)28-7-2-5-25-6-3-16-32-29(25)28;1-37-27-14-10-23(11-15-27)21-32-17-4-18-33(20-19-32)30(34)26-12-8-24(9-13-26)22-38(35,36)28-7-2-5-25-6-3-16-31-29(25)28;30-25-16-22(17-26(31)18-25)19-33-12-3-13-34(15-14-33)29(35)24-9-7-21(8-10-24)20-38(36,37)27-6-1-4-23-5-2-11-32-28(23)27;30-25-11-12-26(34)24(18-25)19-32-14-3-15-33(17-16-32)29(35)23-9-7-21(8-10-23)20-38(36,37)27-6-1-4-22-5-2-13-31-28(22)27;30-26-13-9-22(10-14-26)20-32-16-3-17-33(19-18-32)29(34)25-11-7-23(8-12-25)21-37(35,36)27-6-1-4-24-5-2-15-31-28(24)27/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3;1-2,4-13,18H,3,14-17,19-20H2;2-3,5-16H,4,17-22H2;2-3,5-16H,4,17-22H2,1H3;1-2,4-11,16-18H,3,12-15,19-20H2;1-2,4-13,18,34H,3,14-17,19-20H2;1-2,4-15H,3,16-21H2
InChIKeyJUROOSPKEWGNTK-UHFFFAOYSA-N
MW3820.31 g/mol
LogP36.55
Rot. Bonds43
About [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (PubChem CID 159029407) has the molecular formula C208H202Cl4F4N22O23S7 and a molecular weight of 3820.31 g/mol. Its IUPAC name is [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone |
|---|---|
| PubChem CID | 159029407 |
| Molecular Formula | C208H202Cl4F4N22O23S7 |
| Molecular Weight | 3820.31 g/mol |
| Exact Mass | 3815.20 |
| IUPAC Name | [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone |
| SMILES | COc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.Cc1ccc(C)c(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)cc(Cl)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)ccc2O)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.[C-]#[N+]c1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1 |
| InChI | InChI=1S/C31H33N3O3S.C30H27F4N3O3S.C30H28N4O3S.C30H31N3O4S.C29H27Cl2N3O3S.C29H28ClN3O4S.C29H28ClN3O3S/c1-23-9-10-24(2)28(20-23)21-33-16-5-17-34(19-18-33)31(35)27-13-11-25(12-14-27)22-38(36,37)29-8-3-6-26-7-4-15-32-30(26)29;31-26-18-22(9-12-25(26)30(32,33)34)19-36-14-3-15-37(17-16-36)29(38)24-10-7-21(8-11-24)20-41(39,40)27-6-1-4-23-5-2-13-35-28(23)27;1-31-27-14-10-23(11-15-27)21-33-17-4-18-34(20-19-33)30(35)26-12-8-24(9-13-26)22-38(36,37)28-7-2-5-25-6-3-16-32-29(25)28;1-37-27-14-10-23(11-15-27)21-32-17-4-18-33(20-19-32)30(34)26-12-8-24(9-13-26)22-38(35,36)28-7-2-5-25-6-3-16-31-29(25)28;30-25-16-22(17-26(31)18-25)19-33-12-3-13-34(15-14-33)29(35)24-9-7-21(8-10-24)20-38(36,37)27-6-1-4-23-5-2-11-32-28(23)27;30-25-11-12-26(34)24(18-25)19-32-14-3-15-33(17-16-32)29(35)23-9-7-21(8-10-23)20-38(36,37)27-6-1-4-22-5-2-13-31-28(22)27;30-26-13-9-22(10-14-26)20-32-16-3-17-33(19-18-32)29(34)25-11-7-23(8-12-25)21-37(35,36)27-6-1-4-24-5-2-15-31-28(24)27/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3;1-2,4-13,18H,3,14-17,19-20H2;2-3,5-16H,4,17-22H2;2-3,5-16H,4,17-22H2,1H3;1-2,4-11,16-18H,3,12-15,19-20H2;1-2,4-13,18,34H,3,14-17,19-20H2;1-2,4-15H,3,16-21H2 |
| InChIKey | JUROOSPKEWGNTK-UHFFFAOYSA-N |
| XLogP | 36.55 |
| TPSA | 527.88 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 268 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3820.31 |
| LogP ≤ 5 | 36.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone (CID 159029407) is [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is COc1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.Cc1ccc(C)c(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)cc(Cl)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2cc(Cl)ccc2O)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(C(F)(F)F)c(F)c2)CC1.O=C(c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1.[C-]#[N+]c1ccc(CN2CCCN(C(=O)c3ccc(CS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.
What is the InChIKey of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
The InChIKey is JUROOSPKEWGNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3S.C30H27F4N3O3S.C30H28N4O3S.C30H31N3O4S.C29H27Cl2N3O3S.C29H28ClN3O4S.C29H28ClN3O3S/c1-23-9-10-24(2)28(20-23)21-33-16-5-17-34(19-18-33)31(35)27-13-11-25(12-14-27)22-38(36,37)29-8-3-6-26-7-4-15-32-30(26)29;31-26-18-22(9-12-25(26)30(32,33)34)19-36-14-3-15-37(17-16-36)29(38)24-10-7-21(8-11-24)20-41(39,40)27-6-1-4-23-5-2-13-35-28(23)27;1-31-27-14-10-23(11-15-27)21-33-17-4-18-34(20-19-33)30(35)26-12-8-24(9-13-26)22-38(36,37)28-7-2-5-25-6-3-16-32-29(25)28;1-37-27-14-10-23(11-15-27)21-32-17-4-18-33(20-19-32)30(34)26-12-8-24(9-13-26)22-38(35,36)28-7-2-5-25-6-3-16-31-29(25)28;30-25-16-22(17-26(31)18-25)19-33-12-3-13-34(15-14-33)29(35)24-9-7-21(8-10-24)20-38(36,37)27-6-1-4-23-5-2-11-32-28(23)27;30-25-11-12-26(34)24(18-25)19-32-14-3-15-33(17-16-32)29(35)23-9-7-21(8-10-23)20-38(36,37)27-6-1-4-22-5-2-13-31-28(22)27;30-26-13-9-22(10-14-26)20-32-16-3-17-33(19-18-32)29(34)25-11-7-23(8-12-25)21-37(35,36)27-6-1-4-24-5-2-15-31-28(24)27/h3-4,6-15,20H,5,16-19,21-22H2,1-2H3;1-2,4-13,18H,3,14-17,19-20H2;2-3,5-16H,4,17-22H2;2-3,5-16H,4,17-22H2,1H3;1-2,4-11,16-18H,3,12-15,19-20H2;1-2,4-13,18,34H,3,14-17,19-20H2;1-2,4-15H,3,16-21H2.
What are the key properties of [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone?
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone has a molecular weight of 3820.31 g/mol, XLogP of 36.55, 43 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(3,5-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-isocyanophenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone;[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 159029407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159029407 — identifiers, structure, computed properties (public domain)
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