4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline

C85H115F2N17O7S2 — CID 157332068

About 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline

4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline (PubChem CID 157332068) has the molecular formula C85H115F2N17O7S2 and a molecular weight of 1589.10 g/mol. Its IUPAC name is 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline.

Molecular Properties

• Compound Name: 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline
• PubChem CID: 157332068
• Molecular Formula: C85H115F2N17O7S2
• Molecular Weight: 1589.10 g/mol
• Exact Mass: 1587.86
• IUPAC Name: 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline
• SMILES: COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2ccn(C(C)C)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(C)(C)C(=O)O
• InChI: InChI=1S/C29H38F2N6O2S.C28H40N6O.C28H37N5O4S/c1-38-25-6-5-22-4-2-9-32-26(22)27(25)36-11-3-10-35(14-15-36)24(7-12-34-13-8-29(30,31)21-34)23-20-40-28(33-23)37-16-18-39-19-17-37;1-22(2)34-19-11-24(30-34)25(12-18-31-14-4-5-15-31)32-16-7-17-33(21-20-32)28-26(35-3)10-9-23-8-6-13-29-27(23)28;1-20-16-21-6-4-7-29-23(21)24(25(20)37-19-28(2,3)26(34)35)32-9-5-8-31(10-11-32)17-22-18-38-27(30-22)33-12-14-36-15-13-33/h2,4-6,9,20,24H,3,7-8,10-19,21H2,1H3;6,8-11,13,19,22,25H,4-5,7,12,14-18,20-21H2,1-3H3;4,6-7,16,18H,5,8-15,17,19H2,1-3H3,(H,34,35)
• InChIKey: BFKDBNPPQZVNDX-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 198.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.10
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline?

The IUPAC name of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline (CID 157332068) is 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline.

What is the SMILES notation for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline?

The canonical SMILES for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline is COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(F)(F)C2)c2csc(N3CCOCC3)n2)CC1.COc1ccc2cccnc2c1N1CCCN(C(CCN2CCCC2)c2ccn(C(C)C)n2)CC1.Cc1cc2cccnc2c(N2CCCN(Cc3csc(N4CCOCC4)n3)CC2)c1OCC(C)(C)C(=O)O.

What is the InChIKey of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline?

The InChIKey is BFKDBNPPQZVNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2N6O2S.C28H40N6O.C28H37N5O4S/c1-38-25-6-5-22-4-2-9-32-26(22)27(25)36-11-3-10-35(14-15-36)24(7-12-34-13-8-29(30,31)21-34)23-20-40-28(33-23)37-16-18-39-19-17-37;1-22(2)34-19-11-24(30-34)25(12-18-31-14-4-5-15-31)32-16-7-17-33(21-20-32)28-26(35-3)10-9-23-8-6-13-29-27(23)28;1-20-16-21-6-4-7-29-23(21)24(25(20)37-19-28(2,3)26(34)35)32-9-5-8-31(10-11-32)17-22-18-38-27(30-22)33-12-14-36-15-13-33/h2,4-6,9,20,24H,3,7-8,10-19,21H2,1H3;6,8-11,13,19,22,25H,4-5,7,12,14-18,20-21H2,1-3H3;4,6-7,16,18H,5,8-15,17,19H2,1-3H3,(H,34,35).

What are the key properties of 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline?

4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline has a molecular weight of 1589.10 g/mol, XLogP of 13.32, 24 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3,3-difluoropyrrolidin-1-yl)-1-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazol-2-yl]morpholine;2,2-dimethyl-3-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxypropanoic acid;7-methoxy-8-[4-[1-(1-propan-2-ylpyrazol-3-yl)-3-pyrrolidin-1-ylpropyl]-1,4-diazepan-1-yl]quinoline is sourced from PubChem (CID 157332068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).