butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C21H25F3N4O3 — CID 175893129

IUPACbutyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C21H25F3N4O3/c1-2-3-10-30-19(29)27-8-6-20(7-9-27)12-28(13-20)18-16-11-15(31-21(22,23)24)4-5-17(16)25-14-26-18/h4-5,11,14H,2-3,6-10,12-13H2,1H3
InChIKeyMZYCFBLZXQSXOH-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.37
Rot. Bonds5

About butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 175893129) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namebutyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID175893129
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Namebutyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(OC(F)(F)F)cc13)C2
InChIInChI=1S/C21H25F3N4O3/c1-2-3-10-30-19(29)27-8-6-20(7-9-27)12-28(13-20)18-16-11-15(31-21(22,23)24)4-5-17(16)25-14-26-18/h4-5,11,14H,2-3,6-10,12-13H2,1H3
InChIKeyMZYCFBLZXQSXOH-UHFFFAOYSA-N
XLogP4.37
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,7-diazaspiro[3.5]nonan-7-yl)-6-(trifluoromethoxy)quinazoline
CID 175930530
tert-butyl 2-[6-(2-phenylethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 168924966
butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175879760
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178127044
6-(trifluoromethoxy)quinazolin-4-amine
CID 156900146
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-3-hydroxy-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]propan-1-one
CID 178126575
4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925044
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
[4-(6,7-dimethoxyquinazolin-4-yl)-4-hydroxypiperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 162748618
butyl 4-[2-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 142687952
butyl 2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 72881410
butyl aziridine-1-carboxylate
CID 12641

Frequently Asked Questions

What is the IUPAC name of butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 175893129) is butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CCCCOC(=O)N1CCC2(CC1)CN(c1ncnc3ccc(OC(F)(F)F)cc13)C2.
What is the InChIKey of butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is MZYCFBLZXQSXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-2-3-10-30-19(29)27-8-6-20(7-9-27)12-28(13-20)18-16-11-15(31-21(22,23)24)4-5-17(16)25-14-26-18/h4-5,11,14H,2-3,6-10,12-13H2,1H3.
What are the key properties of butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[6-(trifluoromethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 175893129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).