1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C129H121Cl7F6N22O18 — CID 158550056

IUPAC1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C30H32Cl2FN5O4.C25H23Cl2FN4O4.C25H22ClF3N4O4.C25H22ClN5O3.C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/t18-,19+,29?;13-,14+,24?;13-,14+,23?;15-,16+,24?;13-,14+,23?
InChIKeyHPPIFLFJEJCQNR-GWEDQDKFSA-N
MW2629.68 g/mol
LogP24.18
Rot. Bonds37

About 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 158550056) has the molecular formula C129H121Cl7F6N22O18 and a molecular weight of 2629.68 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID158550056
Molecular FormulaC129H121Cl7F6N22O18
Molecular Weight2629.68 g/mol
Exact Mass2624.70
IUPAC Name1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C30H32Cl2FN5O4.C25H23Cl2FN4O4.C25H22ClF3N4O4.C25H22ClN5O3.C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/t18-,19+,29?;13-,14+,24?;13-,14+,23?;15-,16+,24?;13-,14+,23?
InChIKeyHPPIFLFJEJCQNR-GWEDQDKFSA-N
XLogP24.18
TPSA448.62 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002629.68
LogP ≤ 524.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 158550056) is 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(C#N)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCCN1CCOCC1.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCCO.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3ccc(OC(F)(F)F)c(Cl)c3)ncnc2cc1OC.C=CC(=O)N1C[C@H]2C[C@@H](C1)C2Oc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is HPPIFLFJEJCQNR-GWEDQDKFSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O4.C25H23Cl2FN4O4.C25H22ClF3N4O4.C25H22ClN5O3.C24H22ClFN4O3/c1-2-26(39)38-15-18-12-19(16-38)29(18)42-25-13-20-23(14-24(25)41-9-3-6-37-7-10-40-11-8-37)34-17-35-30(20)36-22-5-4-21(31)27(32)28(22)33;1-2-21(34)32-10-13-7-14(11-32)24(13)36-20-8-15-18(9-19(20)35-6-5-33)29-12-30-25(15)31-17-4-3-16(26)22(27)23(17)28;1-3-22(34)33-10-13-6-14(11-33)23(13)36-21-8-16-18(9-20(21)35-2)30-12-31-24(16)32-15-4-5-19(17(26)7-15)37-25(27,28)29;1-3-23(32)31-11-15-6-16(12-31)24(15)34-22-8-18-20(9-21(22)33-2)28-13-29-25(18)30-17-5-4-14(10-27)19(26)7-17;1-3-21(31)30-10-13-7-14(11-30)23(13)33-20-8-15-18(9-19(20)32-2)27-12-28-24(15)29-17-6-4-5-16(25)22(17)26/h2,4-5,13-14,17-19,29H,1,3,6-12,15-16H2,(H,34,35,36);2-4,8-9,12-14,24,33H,1,5-7,10-11H2,(H,29,30,31);3-5,7-9,12-14,23H,1,6,10-11H2,2H3,(H,30,31,32);3-5,7-9,13,15-16,24H,1,6,11-12H2,2H3,(H,28,29,30);3-6,8-9,12-14,23H,1,7,10-11H2,2H3,(H,27,28,29)/t18-,19+,29?;13-,14+,24?;13-,14+,23?;15-,16+,24?;13-,14+,23?.
What are the key properties of 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 2629.68 g/mol, XLogP of 24.18, 37 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;2-chloro-4-[[7-methoxy-6-[[(1S,5R)-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-6-yl]oxy]quinazolin-4-yl]amino]benzonitrile;1-[(1S,5R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one;1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 158550056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).