(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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

C40H40FN7O3 — CID 148552568

IUPAC(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C40H40FN7O3/c1-26(2)51-35-10-8-31(21-42-35)37-34-19-33(9-7-30(34)20-43-37)48-18-14-40(39(48)50)13-17-46(25-40)24-36(49)47-15-11-28(12-16-47)27-3-5-29(6-4-27)38-44-22-32(41)23-45-38/h3-11,19,21-23,26H,12-18,20,24-25H2,1-2H3/t40-/m0/s1
InChIKeyMTLHIGRIZYOVSY-FAIXQHPJSA-N
MW685.80 g/mol
LogP5.56
Rot. Bonds8

About (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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 148552568) has the molecular formula C40H40FN7O3 and a molecular weight of 685.80 g/mol. Its IUPAC name is (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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 CID148552568
Molecular FormulaC40H40FN7O3
Molecular Weight685.80 g/mol
Exact Mass685.32
IUPAC Name(5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc32)cn1
InChIInChI=1S/C40H40FN7O3/c1-26(2)51-35-10-8-31(21-42-35)37-34-19-33(9-7-30(34)20-43-37)48-18-14-40(39(48)50)13-17-46(25-40)24-36(49)47-15-11-28(12-16-47)27-3-5-29(6-4-27)38-44-22-32(41)23-45-38/h3-11,19,21-23,26H,12-18,20,24-25H2,1-2H3/t40-/m0/s1
InChIKeyMTLHIGRIZYOVSY-FAIXQHPJSA-N
XLogP5.56
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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 148552568) is (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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(-c8ncc(F)cn8)cc7)CC6)C5)C4=O)cc32)cn1.
What is the InChIKey of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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 MTLHIGRIZYOVSY-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H40FN7O3/c1-26(2)51-35-10-8-31(21-42-35)37-34-19-33(9-7-30(34)20-43-37)48-18-14-40(39(48)50)13-17-46(25-40)24-36(49)47-15-11-28(12-16-47)27-3-5-29(6-4-27)38-44-22-32(41)23-45-38/h3-11,19,21-23,26H,12-18,20,24-25H2,1-2H3/t40-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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-[4-(5-fluoropyrimidin-2-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 685.80 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[4-(5-fluoropyrimidin-2-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 148552568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).