6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline

C163H182F2N28O3S2 — CID 159584012

IUPAC6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
SMILESCC(F)(F)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.CCC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCC(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.COC(=O)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.COc1ccc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.Cc1sc(-c2ccccc2)nc1CN1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C29H35N5.C29H34N4S.C28H32N4S.C26H27F2N5.C26H27N5O2.C25H27N5O/c1-4-27(26-13-17-34(31-26)25-11-6-5-7-12-25)32-15-9-16-33(19-18-32)28-21-24(22(2)3)20-23-10-8-14-30-29(23)28;1-4-26(25-20-34-29(31-25)22-10-6-5-7-11-22)32-14-9-15-33(17-16-32)27-19-24(21(2)3)18-23-12-8-13-30-28(23)27;1-20(2)24-17-23-11-7-12-29-27(23)26(18-24)32-14-8-13-31(15-16-32)19-25-21(3)33-28(30-25)22-9-5-4-6-10-22;1-26(27,28)21-17-20-7-5-11-29-25(20)24(18-21)32-13-6-12-31(15-16-32)19-22-10-14-33(30-22)23-8-3-2-4-9-23;1-33-26(32)21-17-20-7-5-11-27-25(20)24(18-21)30-13-6-12-29(15-16-30)19-22-10-14-31(28-22)23-8-3-2-4-9-23;1-31-23-11-10-20-7-5-13-26-24(20)25(23)29-15-6-14-28(17-18-29)19-21-12-16-30(27-21)22-8-3-2-4-9-22/h5-8,10-14,17,20-22,27H,4,9,15-16,18-19H2,1-3H3;5-8,10-13,18-21,26H,4,9,14-17H2,1-3H3;4-7,9-12,17-18,20H,8,13-16,19H2,1-3H3;2*2-5,7-11,14,17-18H,6,12-13,15-16,19H2,1H3;2-5,7-13,16H,6,14-15,17-19H2,1H3
InChIKeyMJJNOMDFQBETBK-UHFFFAOYSA-N
MW2683.57 g/mol
LogP33.16
Rot. Bonds32

About 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline

6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline (PubChem CID 159584012) has the molecular formula C163H182F2N28O3S2 and a molecular weight of 2683.57 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
PubChem CID159584012
Molecular FormulaC163H182F2N28O3S2
Molecular Weight2683.57 g/mol
Exact Mass2681.44
IUPAC Name6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline
SMILESCC(F)(F)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.CCC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCC(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.COC(=O)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.COc1ccc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.Cc1sc(-c2ccccc2)nc1CN1CCCN(c2cc(C(C)C)cc3cccnc23)CC1
InChIInChI=1S/C29H35N5.C29H34N4S.C28H32N4S.C26H27F2N5.C26H27N5O2.C25H27N5O/c1-4-27(26-13-17-34(31-26)25-11-6-5-7-12-25)32-15-9-16-33(19-18-32)28-21-24(22(2)3)20-23-10-8-14-30-29(23)28;1-4-26(25-20-34-29(31-25)22-10-6-5-7-11-22)32-14-9-15-33(17-16-32)27-19-24(21(2)3)18-23-12-8-13-30-28(23)27;1-20(2)24-17-23-11-7-12-29-27(23)26(18-24)32-14-8-13-31(15-16-32)19-25-21(3)33-28(30-25)22-9-5-4-6-10-22;1-26(27,28)21-17-20-7-5-11-29-25(20)24(18-21)32-13-6-12-31(15-16-32)19-22-10-14-33(30-22)23-8-3-2-4-9-23;1-33-26(32)21-17-20-7-5-11-27-25(20)24(18-21)30-13-6-12-29(15-16-30)19-22-10-14-31(28-22)23-8-3-2-4-9-23;1-31-23-11-10-20-7-5-13-26-24(20)25(23)29-15-6-14-28(17-18-29)19-21-12-16-30(27-21)22-8-3-2-4-9-22/h5-8,10-14,17,20-22,27H,4,9,15-16,18-19H2,1-3H3;5-8,10-13,18-21,26H,4,9,14-17H2,1-3H3;4-7,9-12,17-18,20H,8,13-16,19H2,1-3H3;2*2-5,7-11,14,17-18H,6,12-13,15-16,19H2,1H3;2-5,7-13,16H,6,14-15,17-19H2,1H3
InChIKeyMJJNOMDFQBETBK-UHFFFAOYSA-N
XLogP33.16
TPSA248.81 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds32
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002683.57
LogP ≤ 533.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The IUPAC name of 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline (CID 159584012) is 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline.
What is the SMILES notation for 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The canonical SMILES for 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline is CC(F)(F)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.CCC(c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCC(c1csc(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.COC(=O)c1cc(N2CCCN(Cc3ccn(-c4ccccc4)n3)CC2)c2ncccc2c1.COc1ccc2cccnc2c1N1CCCN(Cc2ccn(-c3ccccc3)n2)CC1.Cc1sc(-c2ccccc2)nc1CN1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.
What is the InChIKey of 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
The InChIKey is MJJNOMDFQBETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5.C29H34N4S.C28H32N4S.C26H27F2N5.C26H27N5O2.C25H27N5O/c1-4-27(26-13-17-34(31-26)25-11-6-5-7-12-25)32-15-9-16-33(19-18-32)28-21-24(22(2)3)20-23-10-8-14-30-29(23)28;1-4-26(25-20-34-29(31-25)22-10-6-5-7-11-22)32-14-9-15-33(17-16-32)27-19-24(21(2)3)18-23-12-8-13-30-28(23)27;1-20(2)24-17-23-11-7-12-29-27(23)26(18-24)32-14-8-13-31(15-16-32)19-25-21(3)33-28(30-25)22-9-5-4-6-10-22;1-26(27,28)21-17-20-7-5-11-29-25(20)24(18-21)32-13-6-12-31(15-16-32)19-22-10-14-33(30-22)23-8-3-2-4-9-23;1-33-26(32)21-17-20-7-5-11-27-25(20)24(18-21)30-13-6-12-29(15-16-30)19-22-10-14-31(28-22)23-8-3-2-4-9-23;1-31-23-11-10-20-7-5-13-26-24(20)25(23)29-15-6-14-28(17-18-29)19-21-12-16-30(27-21)22-8-3-2-4-9-22/h5-8,10-14,17,20-22,27H,4,9,15-16,18-19H2,1-3H3;5-8,10-13,18-21,26H,4,9,14-17H2,1-3H3;4-7,9-12,17-18,20H,8,13-16,19H2,1-3H3;2*2-5,7-11,14,17-18H,6,12-13,15-16,19H2,1H3;2-5,7-13,16H,6,14-15,17-19H2,1H3.
What are the key properties of 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline?
6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline has a molecular weight of 2683.57 g/mol, XLogP of 33.16, 32 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;7-methoxy-8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline;5-methyl-2-phenyl-4-[[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]methyl]-1,3-thiazole;methyl 8-[4-[(1-phenylpyrazol-3-yl)methyl]-1,4-diazepan-1-yl]quinoline-6-carboxylate;2-phenyl-4-[1-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]propyl]-1,3-thiazole;8-[4-[1-(1-phenylpyrazol-3-yl)propyl]-1,4-diazepan-1-yl]-6-propan-2-ylquinoline is sourced from PubChem (CID 159584012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).