1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C49H42Cl2F4N8O7 — CID 155267635

IUPAC1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-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(C4[C@H]5C[C@@H](CN4C(=O)C=C)[C@H]5Oc4cc5c(Nc6ccc(OC(F)(F)F)c(Cl)c6)ncnc5cc4OC)c(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C49H42Cl2F4N8O7/c1-5-40(64)62-18-23-11-24(19-62)45(23)68-38-15-29-34(17-36(38)66-3)57-22-59-48(29)61-32-9-8-27(42(51)43(32)52)44-30-12-25(20-63(44)41(65)6-2)46(30)69-39-14-28-33(16-37(39)67-4)56-21-58-47(28)60-26-7-10-35(31(50)13-26)70-49(53,54)55/h5-10,13-17,21-25,30,44-46H,1-2,11-12,18-20H2,3-4H3,(H,56,58,60)(H,57,59,61)/t23-,24+,25-,30+,44?,45?,46+/m0/s1
InChIKeyUABNTDKQBUTBKL-WFEQLGBYSA-N
MW1001.82 g/mol
LogP9.99
Rot. Bonds14

About 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 155267635) has the molecular formula C49H42Cl2F4N8O7 and a molecular weight of 1001.82 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
PubChem CID155267635
Molecular FormulaC49H42Cl2F4N8O7
Molecular Weight1001.82 g/mol
Exact Mass1000.25
IUPAC Name1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-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(C4[C@H]5C[C@@H](CN4C(=O)C=C)[C@H]5Oc4cc5c(Nc6ccc(OC(F)(F)F)c(Cl)c6)ncnc5cc4OC)c(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C49H42Cl2F4N8O7/c1-5-40(64)62-18-23-11-24(19-62)45(23)68-38-15-29-34(17-36(38)66-3)57-22-59-48(29)61-32-9-8-27(42(51)43(32)52)44-30-12-25(20-63(44)41(65)6-2)46(30)69-39-14-28-33(16-37(39)67-4)56-21-58-47(28)60-26-7-10-35(31(50)13-26)70-49(53,54)55/h5-10,13-17,21-25,30,44-46H,1-2,11-12,18-20H2,3-4H3,(H,56,58,60)(H,57,59,61)/t23-,24+,25-,30+,44?,45?,46+/m0/s1
InChIKeyUABNTDKQBUTBKL-WFEQLGBYSA-N
XLogP9.99
TPSA162.39 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.82
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-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-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 155267635) is 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-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(C4[C@H]5C[C@@H](CN4C(=O)C=C)[C@H]5Oc4cc5c(Nc6ccc(OC(F)(F)F)c(Cl)c6)ncnc5cc4OC)c(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
The InChIKey is UABNTDKQBUTBKL-WFEQLGBYSA-N. The full InChI is InChI=1S/C49H42Cl2F4N8O7/c1-5-40(64)62-18-23-11-24(19-62)45(23)68-38-15-29-34(17-36(38)66-3)57-22-59-48(29)61-32-9-8-27(42(51)43(32)52)44-30-12-25(20-63(44)41(65)6-2)46(30)69-39-14-28-33(16-37(39)67-4)56-21-58-47(28)60-26-7-10-35(31(50)13-26)70-49(53,54)55/h5-10,13-17,21-25,30,44-46H,1-2,11-12,18-20H2,3-4H3,(H,56,58,60)(H,57,59,61)/t23-,24+,25-,30+,44?,45?,46+/m0/s1.
What are the key properties of 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?
1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 1001.82 g/mol, XLogP of 9.99, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[4-[3-chloro-4-[(1R,5S,6R)-6-[4-[3-chloro-4-(trifluoromethoxy)anilino]-7-methoxyquinazolin-6-yl]oxy-3-prop-2-enoyl-3-azabicyclo[3.1.1]heptan-2-yl]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155267635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).