3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione

C50H60F3N5O4 — CID 170728135

About 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione

3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione (PubChem CID 170728135) has the molecular formula C50H60F3N5O4 and a molecular weight of 852.05 g/mol. Its IUPAC name is 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione.

Molecular Properties

• Compound Name: 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
• PubChem CID: 170728135
• Molecular Formula: C50H60F3N5O4
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.46
• IUPAC Name: 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione
• SMILES: C=Cc1c(NC)ccc2c1C[C@@H](C)C(CC(F)(F)F)[C@@H]2c1ccc(N2CC3(CC(CC4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=C)N(C(CCC(C)=O)C(C)=O)C7)CO3)C2)cn1
• InChI: InChI=1S/C50H60F3N5O4/c1-7-38-41-16-29(2)42(22-50(51,52)53)48(39(41)10-12-43(38)54-6)44-11-9-36(23-55-44)56-27-49(28-56)21-34(25-62-49)17-33-14-15-57-37(18-33)26-61-47-20-40-31(4)58(24-35(40)19-46(47)57)45(32(5)60)13-8-30(3)59/h7,9-12,19-20,23,29,33-34,37,42,45,48,54H,1,4,8,13-18,21-22,24-28H2,2-3,5-6H3/t29-,33?,34?,37+,42?,45?,48-/m1/s1
• InChIKey: MKXLWOVNIGNTRT-JLZKJKMZSA-N
• XLogP: 9.44
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The IUPAC name of 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione (CID 170728135) is 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione.

What is the SMILES notation for 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The canonical SMILES for 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione is C=Cc1c(NC)ccc2c1C[C@@H](C)C(CC(F)(F)F)[C@@H]2c1ccc(N2CC3(CC(CC4CCN5c6cc7c(cc6OC[C@@H]5C4)C(=C)N(C(CCC(C)=O)C(C)=O)C7)CO3)C2)cn1.

What is the InChIKey of 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

The InChIKey is MKXLWOVNIGNTRT-JLZKJKMZSA-N. The full InChI is InChI=1S/C50H60F3N5O4/c1-7-38-41-16-29(2)42(22-50(51,52)53)48(39(41)10-12-43(38)54-6)44-11-9-36(23-55-44)56-27-49(28-56)21-34(25-62-49)17-33-14-15-57-37(18-33)26-61-47-20-40-31(4)58(24-35(40)19-46(47)57)45(32(5)60)13-8-30(3)59/h7,9-12,19-20,23,29,33-34,37,42,45,48,54H,1,4,8,13-18,21-22,24-28H2,2-3,5-6H3/t29-,33?,34?,37+,42?,45?,48-/m1/s1.

What are the key properties of 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione?

3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione has a molecular weight of 852.05 g/mol, XLogP of 9.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S)-5-[[2-[6-[(1S,3R)-5-ethenyl-3-methyl-6-(methylamino)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-pyridinyl]-5-oxa-2-azaspiro[3.4]octan-7-yl]methyl]-13-methylidene-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]heptane-2,6-dione is sourced from PubChem (CID 170728135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).