6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane

C35H43FN8O2 — CID 176719940

IUPAC6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)[C@@H](C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cnncc3C3CC3)C2)C1
InChIInChI=1S/C35H43FN8O2/c1-22(2)31(24-9-26(10-24)43-17-35(18-43)19-45-20-35)44-15-34(16-44)7-8-42(14-34)32-33(41-40-21-37-32)46-30-6-5-25(36)11-27(30)29-13-39-38-12-28(29)23-3-4-23/h5-6,11-13,21-24,26,31H,3-4,7-10,14-20H2,1-2H3/t24?,26?,31-/m0/s1
InChIKeyHWRKGWACYIMTSJ-JDFKLZHYSA-N
MW626.78 g/mol
LogP4.78
Rot. Bonds9

About 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane

6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 176719940) has the molecular formula C35H43FN8O2 and a molecular weight of 626.78 g/mol. Its IUPAC name is 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID176719940
Molecular FormulaC35H43FN8O2
Molecular Weight626.78 g/mol
Exact Mass626.35
IUPAC Name6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCC(C)[C@@H](C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cnncc3C3CC3)C2)C1
InChIInChI=1S/C35H43FN8O2/c1-22(2)31(24-9-26(10-24)43-17-35(18-43)19-45-20-35)44-15-34(16-44)7-8-42(14-34)32-33(41-40-21-37-32)46-30-6-5-25(36)11-27(30)29-13-39-38-12-28(29)23-3-4-23/h5-6,11-13,21-24,26,31H,3-4,7-10,14-20H2,1-2H3/t24?,26?,31-/m0/s1
InChIKeyHWRKGWACYIMTSJ-JDFKLZHYSA-N
XLogP4.78
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane (CID 176719940) is 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane is CC(C)[C@@H](C1CC(N2CC3(COC3)C2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cnncc3C3CC3)C2)C1.
What is the InChIKey of 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is HWRKGWACYIMTSJ-JDFKLZHYSA-N. The full InChI is InChI=1S/C35H43FN8O2/c1-22(2)31(24-9-26(10-24)43-17-35(18-43)19-45-20-35)44-15-34(16-44)7-8-42(14-34)32-33(41-40-21-37-32)46-30-6-5-25(36)11-27(30)29-13-39-38-12-28(29)23-3-4-23/h5-6,11-13,21-24,26,31H,3-4,7-10,14-20H2,1-2H3/t24?,26?,31-/m0/s1.
What are the key properties of 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 626.78 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(1S)-1-[7-[6-[2-(5-cyclopropylpyridazin-4-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]cyclobutyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 176719940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).