[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone

C30H33FN6O4 — CID 176923984

IUPAC[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3cccc4c3CNC4)C2)C1
InChIInChI=1S/C30H33FN6O4/c1-18-13-39-14-19(2)37(18)29(38)23-8-21(31)6-7-26(23)41-28-27(33-17-34-35-28)36-15-30(16-36)9-22(10-30)40-25-5-3-4-20-11-32-12-24(20)25/h3-8,17-19,22,32H,9-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyZCOCHRPDIUYKGD-RTBURBONSA-N
MW560.63 g/mol
LogP3.70
Rot. Bonds6

About [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone

[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone (PubChem CID 176923984) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone
PubChem CID176923984
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC Name[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3cccc4c3CNC4)C2)C1
InChIInChI=1S/C30H33FN6O4/c1-18-13-39-14-19(2)37(18)29(38)23-8-21(31)6-7-26(23)41-28-27(33-17-34-35-28)36-15-30(16-36)9-22(10-30)40-25-5-3-4-20-11-32-12-24(20)25/h3-8,17-19,22,32H,9-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyZCOCHRPDIUYKGD-RTBURBONSA-N
XLogP3.70
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride
CID 176925322
2-[4-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 176923737
5-fluoro-N-(oxetan-3-yl)-N-propan-2-yl-2-[4-[6-(5,6,7,8-tetrahydro-1,6-naphthyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923472
[2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-(3-methylmorpholin-4-yl)methanone;ethane
CID 176924560
methyl 2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate
CID 176924019
2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 166131520
N-ethyl-5-fluoro-2-[[5-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176924916
N-ethyl-5-fluoro-2-[[5-[6-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176925319
5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
CID 176925431
tert-butyl 2-[5-[2-[(3R,5R)-3,5-dimethylmorpholine-4-carbonyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 166131259
tert-butyl 4-[[2-[6-[2-[(3,3-difluorocyclobutyl)-propan-2-ylcarbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 176923284
2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 176924432

Frequently Asked Questions

What is the IUPAC name of [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone (CID 176923984) is [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone is C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3cccc4c3CNC4)C2)C1.
What is the InChIKey of [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone?
The InChIKey is ZCOCHRPDIUYKGD-RTBURBONSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-18-13-39-14-19(2)37(18)29(38)23-8-21(31)6-7-26(23)41-28-27(33-17-34-35-28)36-15-30(16-36)9-22(10-30)40-25-5-3-4-20-11-32-12-24(20)25/h3-8,17-19,22,32H,9-16H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone?
[2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone has a molecular weight of 560.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-[6-(2,3-dihydro-1H-isoindol-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 176923984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).