6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C103H106Cl8F4N16O13 — CID 160877689

About 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 160877689) has the molecular formula C103H106Cl8F4N16O13 and a molecular weight of 2135.70 g/mol. Its IUPAC name is 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 160877689
• Molecular Formula: C103H106Cl8F4N16O13
• Molecular Weight: 2135.70 g/mol
• Exact Mass: 2130.56
• IUPAC Name: 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1O)C2.CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2.CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H31Cl2FN4O4.C26H27Cl2FN4O4.C26H25Cl2FN4O3.C23H23Cl2FN4O2/c1-5-37-22-13-21-18(26(33-14-32-21)34-20-9-8-19(29)24(30)25(20)31)12-23(22)38-17-10-15-6-7-16(11-17)35(15)27(36)39-28(2,3)4;1-26(2,3)37-25(35)33-13-4-5-14(33)9-15(8-13)36-21-10-16-19(11-20(21)34)30-12-31-24(16)32-18-7-6-17(27)22(28)23(18)29;1-3-23(34)33-14-5-6-15(33)10-16(9-14)36-22-11-17-20(12-21(22)35-4-2)30-13-31-26(17)32-19-8-7-18(27)24(28)25(19)29;1-2-31-19-10-18-15(9-20(19)32-14-7-12-3-4-13(8-14)29-12)23(28-11-27-18)30-17-6-5-16(24)21(25)22(17)26/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,32,33,34);6-7,10-15,34H,4-5,8-9H2,1-3H3,(H,30,31,32);3,7-8,11-16H,1,4-6,9-10H2,2H3,(H,30,31,32);5-6,9-14,29H,2-4,7-8H2,1H3,(H,27,28,30)/t15-,16+,17?;13-,14+,15?;14-,15+,16?;12-,13+,14?
• InChIKey: SMPQAJUYGSJVBY-HGIDHRIHSA-N
• XLogP: 26.55
• TPSA: 327.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2135.70
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 160877689) is 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1O)C2.CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2.CCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is SMPQAJUYGSJVBY-HGIDHRIHSA-N. The full InChI is InChI=1S/C28H31Cl2FN4O4.C26H27Cl2FN4O4.C26H25Cl2FN4O3.C23H23Cl2FN4O2/c1-5-37-22-13-21-18(26(33-14-32-21)34-20-9-8-19(29)24(30)25(20)31)12-23(22)38-17-10-15-6-7-16(11-17)35(15)27(36)39-28(2,3)4;1-26(2,3)37-25(35)33-13-4-5-14(33)9-15(8-13)36-21-10-16-19(11-20(21)34)30-12-31-24(16)32-18-7-6-17(27)22(28)23(18)29;1-3-23(34)33-14-5-6-15(33)10-16(9-14)36-22-11-17-20(12-21(22)35-4-2)30-13-31-26(17)32-19-8-7-18(27)24(28)25(19)29;1-2-31-19-10-18-15(9-20(19)32-14-7-12-3-4-13(8-14)29-12)23(28-11-27-18)30-17-6-5-16(24)21(25)22(17)26/h8-9,12-17H,5-7,10-11H2,1-4H3,(H,32,33,34);6-7,10-15,34H,4-5,8-9H2,1-3H3,(H,30,31,32);3,7-8,11-16H,1,4-6,9-10H2,2H3,(H,30,31,32);5-6,9-14,29H,2-4,7-8H2,1H3,(H,27,28,30)/t15-,16+,17?;13-,14+,15?;14-,15+,16?;12-,13+,14?.

What are the key properties of 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 2135.70 g/mol, XLogP of 26.55, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(3,4-dichloro-2-fluorophenyl)-7-ethoxyquinazolin-4-amine;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;1-[(1S,5R)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 160877689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).