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

C39H41FN8O3 — CID 146999714

IUPAC(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C)n8)c(F)c7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C39H41FN8O3/c1-25(2)51-34-9-6-29(21-41-34)36-32-19-30(7-4-28(32)20-42-36)48-17-13-39(38(48)50)12-16-46(23-39)22-35(49)47-14-10-26(11-15-47)27-5-8-31(33(40)18-27)37-43-24-45(3)44-37/h4-10,18-19,21,24-25H,11-17,20,22-23H2,1-3H3/t39-/m0/s1
InChIKeyARUJAMSWVLWOIC-KDXMTYKHSA-N
MW688.81 g/mol
LogP4.90
Rot. Bonds8

About (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 146999714) has the molecular formula C39H41FN8O3 and a molecular weight of 688.81 g/mol. Its IUPAC name is (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 CID146999714
Molecular FormulaC39H41FN8O3
Molecular Weight688.81 g/mol
Exact Mass688.33
IUPAC Name(5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C)n8)c(F)c7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C39H41FN8O3/c1-25(2)51-34-9-6-29(21-41-34)36-32-19-30(7-4-28(32)20-42-36)48-17-13-39(38(48)50)12-16-46(23-39)22-35(49)47-14-10-26(11-15-47)27-5-8-31(33(40)18-27)37-43-24-45(3)44-37/h4-10,18-19,21,24-25H,11-17,20,22-23H2,1-3H3/t39-/m0/s1
InChIKeyARUJAMSWVLWOIC-KDXMTYKHSA-N
XLogP4.90
TPSA109.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.81
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 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 30
CID 154702233
US10493060, Example 32
CID 154702235

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 146999714) is (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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)N6CC=C(c7ccc(-c8ncn(C)n8)c(F)c7)CC6)C5)C4=O)cc32)cn1.
What is the InChIKey of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 ARUJAMSWVLWOIC-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H41FN8O3/c1-25(2)51-34-9-6-29(21-41-34)36-32-19-30(7-4-28(32)20-42-36)48-17-13-39(38(48)50)12-16-46(23-39)22-35(49)47-14-10-26(11-15-47)27-5-8-31(33(40)18-27)37-43-24-45(3)44-37/h4-10,18-19,21,24-25H,11-17,20,22-23H2,1-3H3/t39-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 688.81 g/mol, XLogP of 4.90, 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-[3-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-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 146999714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).