1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C136H130Cl10F8N22O18 — CID 157435077

About 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 157435077) has the molecular formula C136H130Cl10F8N22O18 and a molecular weight of 2867.19 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 157435077
• Molecular Formula: C136H130Cl10F8N22O18
• Molecular Weight: 2867.19 g/mol
• Exact Mass: 2860.67
• IUPAC Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(F)(F)F)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCN(C)C)C2.C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1CCOC1.C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1CCOC1.CN1CCCC1COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C2CC1CN(C(=O)C=O)C2
• InChI: InChI=1S/C28H28Cl2FN5O4.C28H30Cl2FN5O3.2C27H25Cl2FN4O4.C26H22Cl2F4N4O3/c1-35-6-2-3-17(35)13-39-22-9-21-18(28(33-14-32-21)34-20-5-4-19(29)25(30)26(20)31)8-23(22)40-27-15-7-16(27)11-36(10-15)24(38)12-37;1-4-25(37)36-16-5-6-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-10-9-35(2)3)32-15-33-28(19)34-21-8-7-20(29)26(30)27(21)31;2*1-2-23(35)34-10-14-7-15(11-34)26(14)38-21-8-17-20(9-22(21)37-16-5-6-36-12-16)31-13-32-27(17)33-19-4-3-18(28)24(29)25(19)30;1-2-22(37)36-13-3-4-14(36)8-15(7-13)39-21-9-16-19(10-20(21)38-11-26(30,31)32)33-12-34-25(16)35-18-6-5-17(27)23(28)24(18)29/h4-5,8-9,12,14-17,27H,2-3,6-7,10-11,13H2,1H3,(H,32,33,34);4,7-8,13-18H,1,5-6,9-12H2,2-3H3,(H,32,33,34);2*2-4,8-9,13-16,26H,1,5-7,10-12H2,(H,31,32,33);2,5-6,9-10,12-15H,1,3-4,7-8,11H2,(H,33,34,35)
• InChIKey: BQZQZMGKAFYCGG-UHFFFAOYSA-N
• XLogP: 28.21
• TPSA: 424.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 35
• Rotatable Bonds: 38
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2867.19
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 157435077) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(F)(F)F)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCCN(C)C)C2.C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1CCOC1.C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1CCOC1.CN1CCCC1COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1C2CC1CN(C(=O)C=O)C2.

What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is BQZQZMGKAFYCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O4.C28H30Cl2FN5O3.2C27H25Cl2FN4O4.C26H22Cl2F4N4O3/c1-35-6-2-3-17(35)13-39-22-9-21-18(28(33-14-32-21)34-20-5-4-19(29)25(30)26(20)31)8-23(22)40-27-15-7-16(27)11-36(10-15)24(38)12-37;1-4-25(37)36-16-5-6-17(36)12-18(11-16)39-24-13-19-22(14-23(24)38-10-9-35(2)3)32-15-33-28(19)34-21-8-7-20(29)26(30)27(21)31;2*1-2-23(35)34-10-14-7-15(11-34)26(14)38-21-8-17-20(9-22(21)37-16-5-6-36-12-16)31-13-32-27(17)33-19-4-3-18(28)24(29)25(19)30;1-2-22(37)36-13-3-4-14(36)8-15(7-13)39-21-9-16-19(10-20(21)38-11-26(30,31)32)33-12-34-25(16)35-18-6-5-17(27)23(28)24(18)29/h4-5,8-9,12,14-17,27H,2-3,6-7,10-11,13H2,1H3,(H,32,33,34);4,7-8,13-18H,1,5-6,9-12H2,2-3H3,(H,32,33,34);2*2-4,8-9,13-16,26H,1,5-7,10-12H2,(H,31,32,33);2,5-6,9-10,12-15H,1,3-4,7-8,11H2,(H,33,34,35).

What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 2867.19 g/mol, XLogP of 28.21, 38 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-[2-(dimethylamino)ethoxy]quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2-oxoacetaldehyde;bis(1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one);1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 157435077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).