(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

C18H19F3N4O3 — CID 178126575

IUPAC(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESO=C([C@@H](CO)Nc1ncnc2cc(OC(F)(F)F)ccc12)N1CCC2(CC2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-11-1-2-12-13(7-11)22-10-23-15(12)24-14(8-26)16(27)25-6-5-17(9-25)3-4-17/h1-2,7,10,14,26H,3-6,8-9H2,(H,22,23,24)/t14-/m1/s1
InChIKeyHINRQHLSPDVEFH-CQSZACIVSA-N
MW396.37 g/mol
LogP2.31
Rot. Bonds5

About (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one

(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (PubChem CID 178126575) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
PubChem CID178126575
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
SMILESO=C([C@@H](CO)Nc1ncnc2cc(OC(F)(F)F)ccc12)N1CCC2(CC2)C1
InChIInChI=1S/C18H19F3N4O3/c19-18(20,21)28-11-1-2-12-13(7-11)22-10-23-15(12)24-14(8-26)16(27)25-6-5-17(9-25)3-4-17/h1-2,7,10,14,26H,3-6,8-9H2,(H,22,23,24)/t14-/m1/s1
InChIKeyHINRQHLSPDVEFH-CQSZACIVSA-N
XLogP2.31
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126860
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126900
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
CID 178126825
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175893129
2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
CID 21003137
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
1-(2-azaspiro[3.3]heptan-2-yl)-2-[(7-chloroquinazolin-4-yl)amino]ethanone
CID 178127178
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
(2R)-2-[(7-carboxyquinazolin-4-yl)amino]butanedioic acid
CID 1414229

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (CID 178126575) is (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-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)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is O=C([C@@H](CO)Nc1ncnc2cc(OC(F)(F)F)ccc12)N1CCC2(CC2)C1.
What is the InChIKey of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The InChIKey is HINRQHLSPDVEFH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c19-18(20,21)28-11-1-2-12-13(7-11)22-10-23-15(12)24-14(8-26)16(27)25-6-5-17(9-25)3-4-17/h1-2,7,10,14,26H,3-6,8-9H2,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one has a molecular weight of 396.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).