(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H43FN8O3 — CID 146869666

IUPAC(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C39H43FN8O3/c1-26(2)51-33-11-7-29(22-41-33)35-32-20-31(10-6-28(32)21-42-35)48-19-13-38(37(48)50)12-16-46(24-38)23-34(49)47-17-14-39(40,15-18-47)30-8-4-27(5-9-30)36-43-25-45(3)44-36/h4-11,20,22,25-26H,12-19,21,23-24H2,1-3H3/t38-/m0/s1
InChIKeySNRJKGKCHIBMFD-LHEWISCISA-N
MW690.82 g/mol
LogP4.93
Rot. Bonds8

About (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 146869666) has the molecular formula C39H43FN8O3 and a molecular weight of 690.82 g/mol. Its IUPAC name is (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID146869666
Molecular FormulaC39H43FN8O3
Molecular Weight690.82 g/mol
Exact Mass690.34
IUPAC Name(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C39H43FN8O3/c1-26(2)51-33-11-7-29(22-41-33)35-32-20-31(10-6-28(32)21-42-35)48-19-13-38(37(48)50)12-16-46(24-38)23-34(49)47-17-14-39(40,15-18-47)30-8-4-27(5-9-30)36-43-25-45(3)44-36/h4-11,20,22,25-26H,12-19,21,23-24H2,1-3H3/t38-/m0/s1
InChIKeySNRJKGKCHIBMFD-LHEWISCISA-N
XLogP4.93
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.82
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

US10493060, Example 23
CID 154702226
US10493060, Example 55
CID 154702256
US10493060, Example 56
CID 154702257
US10493060, Example 27
CID 154702230
US10934304, Example 1
CID 156600497
US10493060, Example 10
CID 122588836
US10493060, Example 1
CID 154702205
US10493060, Example 3
CID 154702207
US10493060, Example 5
CID 154702209
US10493060, Example 13
CID 154702216
US10493060, Example 16
CID 154702219
US10493060, Example 24
CID 154702227

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 146869666) is (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2=NCc3ccc(N4CC[C@]5(CCN(CC(=O)N6CCC(F)(c7ccc(-c8ncn(C)n8)cc7)CC6)C5)C4=O)cc32)cn1.
What is the InChIKey of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is SNRJKGKCHIBMFD-LHEWISCISA-N. The full InChI is InChI=1S/C39H43FN8O3/c1-26(2)51-33-11-7-29(22-41-33)35-32-20-31(10-6-28(32)21-42-35)48-19-13-38(37(48)50)12-16-46(24-38)23-34(49)47-17-14-39(40,15-18-47)30-8-4-27(5-9-30)36-43-25-45(3)44-36/h4-11,20,22,25-26H,12-19,21,23-24H2,1-3H3/t38-/m0/s1.
What are the key properties of (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 690.82 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-fluoro-4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-isoindol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 146869666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).