7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C23H21F3N2O3 — CID 23156870

IUPAC7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCC4(CC3)OCCO4)cc12
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)19-4-2-1-3-17(19)20-13-15-5-6-16(14-18(15)21(29)27-20)28-9-7-22(8-10-28)30-11-12-31-22/h1-6,13-14H,7-12H2,(H,27,29)
InChIKeyMHHVZHCLMLEPGQ-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.56
Rot. Bonds2

About 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 23156870) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID23156870
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCC4(CC3)OCCO4)cc12
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)19-4-2-1-3-17(19)20-13-15-5-6-16(14-18(15)21(29)27-20)28-9-7-22(8-10-28)30-11-12-31-22/h1-6,13-14H,7-12H2,(H,27,29)
InChIKeyMHHVZHCLMLEPGQ-UHFFFAOYSA-N
XLogP4.56
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585
2-[2-(acetylamino)phenyl]-N-[3-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)phenyl]-2-oxoacetamide
CID 4530316
N-tert-butyl-1-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 129626194
N-[2-(2-methylpropanoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-(trifluoromethyl)benzamide
CID 16943104
N-[2-(3-methoxypropanoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-4-(trifluoromethyl)benzamide
CID 23723777
7-((S)-5-hydroxymethyl-2-oxooxazolidin-3-yl)-3-(2-trifluoromethylphenyl)-2H-isoquinolin-1-one
CID 11853672
N-(2-acetyl-1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)benzamide
CID 16942835
2-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 118714429
US12459899, Example 118
CID 156318281
1-Phenyl-3-[2,3,5,6-tetrafluoro-4-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)phenyl]prop-2-en-1-one
CID 129751238
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
CID 134848566

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 23156870) is 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2C(F)(F)F)cc2ccc(N3CCC4(CC3)OCCO4)cc12.
What is the InChIKey of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is MHHVZHCLMLEPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)19-4-2-1-3-17(19)20-13-15-5-6-16(14-18(15)21(29)27-20)28-9-7-22(8-10-28)30-11-12-31-22/h1-6,13-14H,7-12H2,(H,27,29).
What are the key properties of 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 430.43 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 23156870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).