1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone

C25H22Cl2F4N4O4 — CID 152887550

IUPAC1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone
SMILESCOCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C25H22Cl2F4N4O4/c1-37-4-5-38-18-8-17-14(23(33-11-32-17)34-16-3-2-15(26)20(27)21(16)28)7-19(18)39-22-12-6-13(22)10-35(9-12)24(36)25(29,30)31/h2-3,7-8,11-13,22H,4-6,9-10H2,1H3,(H,32,33,34)/t12-,13+,22?
InChIKeyUCULTWNOKWFAMB-LEBBGHJMSA-N
MW589.37 g/mol
LogP5.63
Rot. Bonds8

About 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone

1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone (PubChem CID 152887550) has the molecular formula C25H22Cl2F4N4O4 and a molecular weight of 589.37 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone
PubChem CID152887550
Molecular FormulaC25H22Cl2F4N4O4
Molecular Weight589.37 g/mol
Exact Mass588.10
IUPAC Name1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone
SMILESCOCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C25H22Cl2F4N4O4/c1-37-4-5-38-18-8-17-14(23(33-11-32-17)34-16-3-2-15(26)20(27)21(16)28)7-19(18)39-22-12-6-13(22)10-35(9-12)24(36)25(29,30)31/h2-3,7-8,11-13,22H,4-6,9-10H2,1H3,(H,32,33,34)/t12-,13+,22?
InChIKeyUCULTWNOKWFAMB-LEBBGHJMSA-N
XLogP5.63
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone (CID 152887550) is 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone is COCCOc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1[C@@H]2C[C@H]1CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is UCULTWNOKWFAMB-LEBBGHJMSA-N. The full InChI is InChI=1S/C25H22Cl2F4N4O4/c1-37-4-5-38-18-8-17-14(23(33-11-32-17)34-16-3-2-15(26)20(27)21(16)28)7-19(18)39-22-12-6-13(22)10-35(9-12)24(36)25(29,30)31/h2-3,7-8,11-13,22H,4-6,9-10H2,1H3,(H,32,33,34)/t12-,13+,22?.
What are the key properties of 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone?
1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 589.37 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-6-[4-(3,4-dichloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 152887550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).