8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

C89H113F2N15O6S — CID 161460250

About 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one

8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (PubChem CID 161460250) has the molecular formula C89H113F2N15O6S and a molecular weight of 1559.04 g/mol. Its IUPAC name is 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.

Molecular Properties

• Compound Name: 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
• PubChem CID: 161460250
• Molecular Formula: C89H113F2N15O6S
• Molecular Weight: 1559.04 g/mol
• Exact Mass: 1557.87
• IUPAC Name: 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one
• SMILES: CC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.CC(C)c1cc(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.COc1c(C)cc2cccnc2c1N1CCCN(Cc2cccc(OC(C)(F)F)c2)CC1
• InChI: InChI=1S/C34H49N7O2S.C30H35N5O2.C25H29F2N3O2/c1-25(2)27-21-26-7-5-10-36-33(26)31(22-27)40-15-6-14-39(19-20-40)30(23-32(43)35-11-18-38-12-3-4-13-38)29-24-44-34(37-29)41-16-8-28(42)9-17-41;1-23-21-25-10-6-14-31-28(25)29(30(23)37-20-7-9-24(2)36)34-16-8-15-33(18-19-34)22-26-13-17-35(32-26)27-11-4-3-5-12-27;1-18-15-20-8-5-10-28-22(20)23(24(18)31-3)30-12-6-11-29(13-14-30)17-19-7-4-9-21(16-19)32-25(2,26)27/h5,7,10,21-22,24-25,28,30,42H,3-4,6,8-9,11-20,23H2,1-2H3,(H,35,43);3-6,10-14,17,21H,7-9,15-16,18-20,22H2,1-2H3;4-5,7-10,15-16H,6,11-14,17H2,1-3H3
• InChIKey: WBRWNMOJMHMCLQ-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 189.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.04
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?

The IUPAC name of 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one (CID 161460250) is 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one.

What is the SMILES notation for 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?

The canonical SMILES for 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is CC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.CC(C)c1cc(N2CCCN(C(CC(=O)NCCN3CCCC3)c3csc(N4CCC(O)CC4)n3)CC2)c2ncccc2c1.COc1c(C)cc2cccnc2c1N1CCCN(Cc2cccc(OC(C)(F)F)c2)CC1.

What is the InChIKey of 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?

The InChIKey is WBRWNMOJMHMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O2S.C30H35N5O2.C25H29F2N3O2/c1-25(2)27-21-26-7-5-10-36-33(26)31(22-27)40-15-6-14-39(19-20-40)30(23-32(43)35-11-18-38-12-3-4-13-38)29-24-44-34(37-29)41-16-8-28(42)9-17-41;1-23-21-25-10-6-14-31-28(25)29(30(23)37-20-7-9-24(2)36)34-16-8-15-33(18-19-34)22-26-13-17-35(32-26)27-11-4-3-5-12-27;1-18-15-20-8-5-10-28-22(20)23(24(18)31-3)30-12-6-11-29(13-14-30)17-19-7-4-9-21(16-19)32-25(2,26)27/h5,7,10,21-22,24-25,28,30,42H,3-4,6,8-9,11-20,23H2,1-2H3,(H,35,43);3-6,10-14,17,21H,7-9,15-16,18-20,22H2,1-2H3;4-5,7-10,15-16H,6,11-14,17H2,1-3H3.

What are the key properties of 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one?

8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one has a molecular weight of 1559.04 g/mol, XLogP of 15.08, 25 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-7-methoxy-6-methylquinoline;3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide;5-[6-methyl-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypentan-2-one is sourced from PubChem (CID 161460250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).