1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide

C103H95Cl6F8N17O13 — CID 160559796

About 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide

1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide (PubChem CID 160559796) has the molecular formula C103H95Cl6F8N17O13 and a molecular weight of 2143.70 g/mol. Its IUPAC name is 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide
• PubChem CID: 160559796
• Molecular Formula: C103H95Cl6F8N17O13
• Molecular Weight: 2143.70 g/mol
• Exact Mass: 2139.53
• IUPAC Name: 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide
• SMILES: C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(C(F)(F)F)c(Cl)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC(F)F)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(=O)NC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc1OC)C2
• InChI: InChI=1S/C27H26Cl2FN5O4.C26H24ClF3N4O3.C25H21Cl2F3N4O3.C25H24ClFN4O3/c1-3-24(37)35-14-4-5-15(35)9-16(8-14)39-22-10-17-20(11-21(22)38-12-23(36)31-2)32-13-33-27(17)34-19-7-6-18(28)25(29)26(19)30;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-19(20(27)8-14)26(28,29)30;1-2-21(35)34-12-3-4-13(34)8-14(7-12)36-19-9-15-18(10-20(19)37-25(29)30)31-11-32-24(15)33-17-6-5-16(26)22(27)23(17)28;1-3-24(32)31-15-5-6-16(31)10-17(9-15)34-23-11-18-21(12-22(23)33-2)28-13-29-25(18)30-14-4-7-20(27)19(26)8-14/h3,6-7,10-11,13-16H,1,4-5,8-9,12H2,2H3,(H,31,36)(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);2,5-6,9-14,25H,1,3-4,7-8H2,(H,31,32,33);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,28,29,30)
• InChIKey: QZDOVYVJLMSWKR-UHFFFAOYSA-N
• XLogP: 22.94
• TPSA: 335.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.70
LogP ≤ 5	22.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

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 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide?

The IUPAC name of 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide (CID 160559796) is 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide.

What is the SMILES notation for 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide?

The canonical SMILES for 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(C(F)(F)F)c(Cl)c4)ncnc3cc1OC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC(F)F)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(=O)NC)C2.C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc1OC)C2.

What is the InChIKey of 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide?

The InChIKey is QZDOVYVJLMSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O4.C26H24ClF3N4O3.C25H21Cl2F3N4O3.C25H24ClFN4O3/c1-3-24(37)35-14-4-5-15(35)9-16(8-14)39-22-10-17-20(11-21(22)38-12-23(36)31-2)32-13-33-27(17)34-19-7-6-18(28)25(29)26(19)30;1-3-24(35)34-15-5-6-16(34)10-17(9-15)37-23-11-18-21(12-22(23)36-2)31-13-32-25(18)33-14-4-7-19(20(27)8-14)26(28,29)30;1-2-21(35)34-12-3-4-13(34)8-14(7-12)36-19-9-15-18(10-20(19)37-25(29)30)31-11-32-24(15)33-17-6-5-16(26)22(27)23(17)28;1-3-24(32)31-15-5-6-16(31)10-17(9-15)34-23-11-18-21(12-22(23)33-2)28-13-29-25(18)30-14-4-7-20(27)19(26)8-14/h3,6-7,10-11,13-16H,1,4-5,8-9,12H2,2H3,(H,31,36)(H,32,33,34);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,31,32,33);2,5-6,9-14,25H,1,3-4,7-8H2,(H,31,32,33);3-4,7-8,11-13,15-17H,1,5-6,9-10H2,2H3,(H,28,29,30).

What are the key properties of 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide?

1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide has a molecular weight of 2143.70 g/mol, XLogP of 22.94, 27 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;1-[3-[4-[3-chloro-4-(trifluoromethyl)anilino]-7-methoxyquinazolin-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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one;2-[4-(3,4-dichloro-2-fluoroanilino)-6-[(8-prop-2-enoyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]quinazolin-7-yl]oxy-N-methylacetamide is sourced from PubChem (CID 160559796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).