(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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

C45H51F2N7O5 — CID 170727670

IUPAC(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@@H]3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C45H51F2N7O5/c1-26-19-33-30-5-3-4-6-35(30)48-41(33)42(53(26)24-39(46)47)32-8-7-28(20-38(32)58-2)51-15-13-27(14-16-51)21-50-17-18-52-29(22-50)25-59-43-34-23-54(37-11-12-40(55)49-44(37)56)45(57)31(34)9-10-36(43)52/h3-10,20,26-27,29,37,39,42,48H,11-19,21-25H2,1-2H3,(H,49,55,56)/t26-,29+,37-,42-/m1/s1
InChIKeyWJHSKRHFCXEXIR-GYNQPNTFSA-N
MW807.94 g/mol
LogP5.34
Rot. Bonds8

About (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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

(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 170727670) has the molecular formula C45H51F2N7O5 and a molecular weight of 807.94 g/mol. Its IUPAC name is (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 CID170727670
Molecular FormulaC45H51F2N7O5
Molecular Weight807.94 g/mol
Exact Mass807.39
IUPAC Name(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@@H]3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C45H51F2N7O5/c1-26-19-33-30-5-3-4-6-35(30)48-41(33)42(53(26)24-39(46)47)32-8-7-28(20-38(32)58-2)51-15-13-27(14-16-51)21-50-17-18-52-29(22-50)25-59-43-34-23-54(37-11-12-40(55)49-44(37)56)45(57)31(34)9-10-36(43)52/h3-10,20,26-27,29,37,39,42,48H,11-19,21-25H2,1-2H3,(H,49,55,56)/t26-,29+,37-,42-/m1/s1
InChIKeyWJHSKRHFCXEXIR-GYNQPNTFSA-N
XLogP5.34
TPSA113.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.94
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 170727670) is (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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(N2CCC(CN3CCN4c5ccc6c(c5OC[C@@H]4C3)CN([C@@H]3CCC(=O)NC3=O)C6=O)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 WJHSKRHFCXEXIR-GYNQPNTFSA-N. The full InChI is InChI=1S/C45H51F2N7O5/c1-26-19-33-30-5-3-4-6-35(30)48-41(33)42(53(26)24-39(46)47)32-8-7-28(20-38(32)58-2)51-15-13-27(14-16-51)21-50-17-18-52-29(22-50)25-59-43-34-23-54(37-11-12-40(55)49-44(37)56)45(57)31(34)9-10-36(43)52/h3-10,20,26-27,29,37,39,42,48H,11-19,21-25H2,1-2H3,(H,49,55,56)/t26-,29+,37-,42-/m1/s1.
What are the key properties of (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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?
(3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 807.94 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7S)-5-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-methoxyphenyl]piperidin-4-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 170727670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).