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

C18H18F4N4O2 — CID 178126860

IUPAC(2R)-1-[(7R)-7-fluoro-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)N1C[C@H](F)C2(CC2)C1
InChIInChI=1S/C18H18F4N4O2/c1-10(16(27)26-7-14(19)17(8-26)4-5-17)25-15-12-3-2-11(28-18(20,21)22)6-13(12)23-9-24-15/h2-3,6,9-10,14H,4-5,7-8H2,1H3,(H,23,24,25)/t10-,14+/m1/s1
InChIKeyMHQXJFHWCGAFTP-YGRLFVJLSA-N
MW398.36 g/mol
LogP3.29
Rot. Bonds4

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

(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (PubChem CID 178126860) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is (2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
PubChem CID178126860
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name(2R)-1-[(7R)-7-fluoro-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)N1C[C@H](F)C2(CC2)C1
InChIInChI=1S/C18H18F4N4O2/c1-10(16(27)26-7-14(19)17(8-26)4-5-17)25-15-12-3-2-11(28-18(20,21)22)6-13(12)23-9-24-15/h2-3,6,9-10,14H,4-5,7-8H2,1H3,(H,23,24,25)/t10-,14+/m1/s1
InChIKeyMHQXJFHWCGAFTP-YGRLFVJLSA-N
XLogP3.29
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2R)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]-1-[3-(trifluoromethyl)azetidin-1-yl]propan-1-one
CID 178127180
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
(2R)-1-[(2R,4S)-2-ethenyl-4-methoxypiperidin-1-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126900
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
(2R)-2-[(7-cyclopropyloxyquinazolin-4-yl)amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178127324
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-(3-fluoro-3-methylpyrrolidin-1-yl)propan-1-one
CID 178126825
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
(2R)-2-[(7-chloroquinazolin-4-yl)amino]-1-[(2S)-3,3-difluoro-2-methylazetidin-1-yl]propan-1-one
CID 178127368
1-piperidin-1-yl-2-(quinazolin-4-ylamino)propan-1-one
CID 110436995
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
(2R)-1-[(2S,3R)-3-ethoxy-2-methylazetidin-1-yl]-2-[(7-methylquinazolin-4-yl)amino]propan-1-one
CID 178126909
(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-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one (CID 178126860) is (2R)-1-[(7R)-7-fluoro-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-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-[(7R)-7-fluoro-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)N1C[C@H](F)C2(CC2)C1.
What is the InChIKey of (2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
The InChIKey is MHQXJFHWCGAFTP-YGRLFVJLSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-10(16(27)26-7-14(19)17(8-26)4-5-17)25-15-12-3-2-11(28-18(20,21)22)6-13(12)23-9-24-15/h2-3,6,9-10,14H,4-5,7-8H2,1H3,(H,23,24,25)/t10-,14+/m1/s1.
What are the key properties of (2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one?
(2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one has a molecular weight of 398.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(7R)-7-fluoro-5-azaspiro[2.4]heptan-5-yl]-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one is sourced from PubChem (CID 178126860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).