(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

C50H54FN5O6 — CID 170728821

IUPAC(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCN4c5ccc6c(c5OC[C@H]4C2)CN([C@H]2CCC(=O)NC2=O)C6=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
InChIInChI=1S/C50H54FN5O6/c1-61-44-23-43(40(51)22-38(44)46-35(31-5-3-2-4-6-31)9-7-32-21-34(57)8-10-36(32)46)54-17-15-50(16-18-54)24-30(25-50)26-53-19-20-55-33(27-53)29-62-47-39-28-56(42-13-14-45(58)52-48(42)59)49(60)37(39)11-12-41(47)55/h2-6,8,10-12,21-23,30,33,35,42,46,57H,7,9,13-20,24-29H2,1H3,(H,52,58,59)/t33-,35-,42+,46+/m1/s1
InChIKeyBFFWHQFKGSPGPT-ASNBHQMDSA-N
MW840.01 g/mol
LogP6.74
Rot. Bonds7

About (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione

(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (PubChem CID 170728821) has the molecular formula C50H54FN5O6 and a molecular weight of 840.01 g/mol. Its IUPAC name is (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
PubChem CID170728821
Molecular FormulaC50H54FN5O6
Molecular Weight840.01 g/mol
Exact Mass839.41
IUPAC Name(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC3(CC2)CC(CN2CCN4c5ccc6c(c5OC[C@H]4C2)CN([C@H]2CCC(=O)NC2=O)C6=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
InChIInChI=1S/C50H54FN5O6/c1-61-44-23-43(40(51)22-38(44)46-35(31-5-3-2-4-6-31)9-7-32-21-34(57)8-10-36(32)46)54-17-15-50(16-18-54)24-30(25-50)26-53-19-20-55-33(27-53)29-62-47-39-28-56(42-13-14-45(58)52-48(42)59)49(60)37(39)11-12-41(47)55/h2-6,8,10-12,21-23,30,33,35,42,46,57H,7,9,13-20,24-29H2,1H3,(H,52,58,59)/t33-,35-,42+,46+/m1/s1
InChIKeyBFFWHQFKGSPGPT-ASNBHQMDSA-N
XLogP6.74
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.01
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione (CID 170728821) is (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is COc1cc(N2CCC3(CC2)CC(CN2CCN4c5ccc6c(c5OC[C@H]4C2)CN([C@H]2CCC(=O)NC2=O)C6=O)C3)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
The InChIKey is BFFWHQFKGSPGPT-ASNBHQMDSA-N. The full InChI is InChI=1S/C50H54FN5O6/c1-61-44-23-43(40(51)22-38(44)46-35(31-5-3-2-4-6-31)9-7-32-21-34(57)8-10-36(32)46)54-17-15-50(16-18-54)24-30(25-50)26-53-19-20-55-33(27-53)29-62-47-39-28-56(42-13-14-45(58)52-48(42)59)49(60)37(39)11-12-41(47)55/h2-6,8,10-12,21-23,30,33,35,42,46,57H,7,9,13-20,24-29H2,1H3,(H,52,58,59)/t33-,35-,42+,46+/m1/s1.
What are the key properties of (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione?
(3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione has a molecular weight of 840.01 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(7R)-5-[[7-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]-14-oxo-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione is sourced from PubChem (CID 170728821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).