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

C26H22Cl2F4N4O3 — CID 155004445

IUPAC1-[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
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(F)(F)F)C2
InChIInChI=1S/C26H22Cl2F4N4O3/c1-2-22(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/h2,5-6,9-10,12-15H,1,3-4,7-8,11H2,(H,33,34,35)
InChIKeyIXNKMQJGIFYZNW-UHFFFAOYSA-N
MW585.39 g/mol
LogP6.85
Rot. Bonds7

About 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-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 155004445) has the molecular formula C26H22Cl2F4N4O3 and a molecular weight of 585.39 g/mol. Its IUPAC name is 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 Name1-[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 CID155004445
Molecular FormulaC26H22Cl2F4N4O3
Molecular Weight585.39 g/mol
Exact Mass584.10
IUPAC Name1-[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
SMILESC=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OCC(F)(F)F)C2
InChIInChI=1S/C26H22Cl2F4N4O3/c1-2-22(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/h2,5-6,9-10,12-15H,1,3-4,7-8,11H2,(H,33,34,35)
InChIKeyIXNKMQJGIFYZNW-UHFFFAOYSA-N
XLogP6.85
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.39
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 155004445) is 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-(2,2,2-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-(2,2,2-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.
What is the InChIKey of 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 IXNKMQJGIFYZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F4N4O3/c1-2-22(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/h2,5-6,9-10,12-15H,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-(2,2,2-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-(2,2,2-trifluoroethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 585.39 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 155004445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).