1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one

C25H27F2N5O3 — CID 166762661

IUPAC1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CC4CCC3CN4C(=O)CCc3ccc(F)cc3)nc2c(F)c1OC
InChIInChI=1S/C25H27F2N5O3/c1-34-19-11-18-22(21(27)23(19)35-2)29-25(30-24(18)28)32-13-16-8-9-17(32)12-31(16)20(33)10-5-14-3-6-15(26)7-4-14/h3-4,6-7,11,16-17H,5,8-10,12-13H2,1-2H3,(H2,28,29,30)
InChIKeyRRMANXZTFXPHQV-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.32
Rot. Bonds6

About 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one

1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 166762661) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID166762661
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CC4CCC3CN4C(=O)CCc3ccc(F)cc3)nc2c(F)c1OC
InChIInChI=1S/C25H27F2N5O3/c1-34-19-11-18-22(21(27)23(19)35-2)29-25(30-24(18)28)32-13-16-8-9-17(32)12-31(16)20(33)10-5-14-3-6-15(26)7-4-14/h3-4,6-7,11,16-17H,5,8-10,12-13H2,1-2H3,(H2,28,29,30)
InChIKeyRRMANXZTFXPHQV-UHFFFAOYSA-N
XLogP3.32
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one (CID 166762661) is 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one is COc1cc2c(N)nc(N3CC4CCC3CN4C(=O)CCc3ccc(F)cc3)nc2c(F)c1OC.
What is the InChIKey of 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is RRMANXZTFXPHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-34-19-11-18-22(21(27)23(19)35-2)29-25(30-24(18)28)32-13-16-8-9-17(32)12-31(16)20(33)10-5-14-3-6-15(26)7-4-14/h3-4,6-7,11,16-17H,5,8-10,12-13H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one?
1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 483.52 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 166762661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).