(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

C18H19F3N4O2 — CID 178127044

IUPAC(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(OC(F)(F)F)ccc12)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H19F3N4O2/c1-11(16(26)25-7-6-17(9-25)4-5-17)24-15-13-3-2-12(27-18(19,20)21)8-14(13)22-10-23-15/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyLFIMSHFTHJUNAQ-LLVKDONJSA-N
MW380.37 g/mol
LogP3.34
Rot. Bonds4

About (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (PubChem CID 178127044) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
PubChem CID178127044
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESC[C@@H](Nc1ncnc2cc(OC(F)(F)F)ccc12)C(=O)N1CCC2(CC2)C1
InChIInChI=1S/C18H19F3N4O2/c1-11(16(26)25-7-6-17(9-25)4-5-17)24-15-13-3-2-12(27-18(19,20)21)8-14(13)22-10-23-15/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23,24)/t11-/m1/s1
InChIKeyLFIMSHFTHJUNAQ-LLVKDONJSA-N
XLogP3.34
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
CID 178126825
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126900
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127324
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (CID 178127044) is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is C[C@@H](Nc1ncnc2cc(OC(F)(F)F)ccc12)C(=O)N1CCC2(CC2)C1.
What is the InChIKey of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The InChIKey is LFIMSHFTHJUNAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11(16(26)25-7-6-17(9-25)4-5-17)24-15-13-3-2-12(27-18(19,20)21)8-14(13)22-10-23-15/h2-3,8,10-11H,4-7,9H2,1H3,(H,22,23,24)/t11-/m1/s1.
What are the key properties of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one has a molecular weight of 380.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178127044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).