tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate

C156H183Cl5F18N28O22S3 — CID 160926405

About tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate

tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160926405) has the molecular formula C156H183Cl5F18N28O22S3 and a molecular weight of 3417.78 g/mol. Its IUPAC name is tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 160926405
• Molecular Formula: C156H183Cl5F18N28O22S3
• Molecular Weight: 3417.78 g/mol
• Exact Mass: 3413.14
• IUPAC Name: tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC(F)C1.C=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCNCC(F)C1.CN1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@H](F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCNCC(F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CC(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C33H42ClFN6O3.C31H35ClF2N6O2.C28H34ClFN6O.C24H24ClF3N4O4S.C23H25ClN4O2.C10H19FN2O2.C3H3FO2.C2F6O5S2.C2HF3O/c1-33(2,3)44-32(42)41-17-16-40(18-23(35)19-41)30-25-13-15-39(28-12-6-9-22-8-5-11-26(34)29(22)28)20-27(25)36-31(37-30)43-21-24-10-7-14-38(24)4;1-20(33)30(41)40-15-14-39(16-22(34)17-40)29-24-11-13-38(27-10-4-7-21-6-3-9-25(32)28(21)27)18-26(24)35-31(36-29)42-19-23-8-5-12-37(23)2;1-34-12-4-7-21(34)18-37-28-32-24-17-35(25-9-3-6-19-5-2-8-23(29)26(19)25)13-10-22(24)27(33-28)36-14-11-31-15-20(30)16-36;1-31-11-4-7-16(31)14-35-23-29-19-13-32(20-9-3-6-15-5-2-8-18(25)21(15)20)12-10-17(19)22(30-23)36-37(33,34)24(26,27)28;1-27-11-4-7-16(27)14-30-23-25-19-13-28(12-10-17(19)22(29)26-23)20-9-3-6-15-5-2-8-18(24)21(15)20;1-10(2,3)15-9(14)13-5-4-12-6-8(11)7-13;1-2(4)3(5)6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;3-2(4,5)1-6/h5-6,8-9,11-12,23-24H,7,10,13-21H2,1-4H3;3-4,6-7,9-10,22-23H,1,5,8,11-19H2,2H3;2-3,5-6,8-9,20-21,31H,4,7,10-18H2,1H3;2-3,5-6,8-9,16H,4,7,10-14H2,1H3;2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H,25,26,29);8,12H,4-7H2,1-3H3;1H2,(H,5,6);;1H/t23-,24+;22?,23-;20?,21-;2*16-;;;;/m10000..../s1
• InChIKey: SSRUDJBQMLAPJF-DYVDJAJUSA-N
• XLogP: 25.90
• TPSA: 515.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3417.78
LogP ≤ 5	25.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160926405) is tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC(F)C1.C=C(F)C(=O)O.CC(C)(C)OC(=O)N1CCNCC(F)C1.CN1CCC[C@H]1COc1nc2c(c(=O)[nH]1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@H](F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCNCC(F)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.CN1CCC[C@H]1COc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCN(c1cccc3cccc(Cl)c13)C2.O=CC(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is SSRUDJBQMLAPJF-DYVDJAJUSA-N. The full InChI is InChI=1S/C33H42ClFN6O3.C31H35ClF2N6O2.C28H34ClFN6O.C24H24ClF3N4O4S.C23H25ClN4O2.C10H19FN2O2.C3H3FO2.C2F6O5S2.C2HF3O/c1-33(2,3)44-32(42)41-17-16-40(18-23(35)19-41)30-25-13-15-39(28-12-6-9-22-8-5-11-26(34)29(22)28)20-27(25)36-31(37-30)43-21-24-10-7-14-38(24)4;1-20(33)30(41)40-15-14-39(16-22(34)17-40)29-24-11-13-38(27-10-4-7-21-6-3-9-25(32)28(21)27)18-26(24)35-31(36-29)42-19-23-8-5-12-37(23)2;1-34-12-4-7-21(34)18-37-28-32-24-17-35(25-9-3-6-19-5-2-8-23(29)26(19)25)13-10-22(24)27(33-28)36-14-11-31-15-20(30)16-36;1-31-11-4-7-16(31)14-35-23-29-19-13-32(20-9-3-6-15-5-2-8-18(25)21(15)20)12-10-17(19)22(30-23)36-37(33,34)24(26,27)28;1-27-11-4-7-16(27)14-30-23-25-19-13-28(12-10-17(19)22(29)26-23)20-9-3-6-15-5-2-8-18(24)21(15)20;1-10(2,3)15-9(14)13-5-4-12-6-8(11)7-13;1-2(4)3(5)6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;3-2(4,5)1-6/h5-6,8-9,11-12,23-24H,7,10,13-21H2,1-4H3;3-4,6-7,9-10,22-23H,1,5,8,11-19H2,2H3;2-3,5-6,8-9,20-21,31H,4,7,10-18H2,1H3;2-3,5-6,8-9,16H,4,7,10-14H2,1H3;2-3,5-6,8-9,16H,4,7,10-14H2,1H3,(H,25,26,29);8,12H,4-7H2,1-3H3;1H2,(H,5,6);;1H/t23-,24+;22?,23-;20?,21-;2*16-;;;;/m10000..../s1.

What are the key properties of tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate?

tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 3417.78 g/mol, XLogP of 25.90, 29 rotatable bonds, 4 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepane-1-carboxylate;tert-butyl 6-fluoro-1,4-diazepane-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-1,4-diazepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-fluoro-1,4-diazepan-1-yl]-2-fluoroprop-2-en-1-one;[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-fluoroprop-2-enoic acid;2,2,2-trifluoroacetaldehyde;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160926405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).