(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

C45H51F2N7O5 — CID 170727197

IUPAC(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN4c5cc6c(cc5OC[C@H]4C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C6)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C45H51F2N7O5/c1-26-17-34-31-5-3-4-6-35(31)48-42(34)43(53(26)24-40(46)47)32-8-7-29(19-38(32)58-2)51-13-11-27(12-14-51)21-50-15-16-52-30(23-50)25-59-39-20-33-28(18-37(39)52)22-54(45(33)57)36-9-10-41(55)49-44(36)56/h3-8,18-20,26-27,30,36,40,43,48H,9-17,21-25H2,1-2H3,(H,49,55,56)/t26-,30-,36-,43-/m1/s1
InChIKeyZHTPIQFRAPUAAQ-MGYMTXTNSA-N
MW807.94 g/mol
LogP5.34
Rot. Bonds8

About (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione

(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (PubChem CID 170727197) has the molecular formula C45H51F2N7O5 and a molecular weight of 807.94 g/mol. Its IUPAC name is (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
PubChem CID170727197
Molecular FormulaC45H51F2N7O5
Molecular Weight807.94 g/mol
Exact Mass807.39
IUPAC Name(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(CN3CCN4c5cc6c(cc5OC[C@H]4C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C6)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F
InChIInChI=1S/C45H51F2N7O5/c1-26-17-34-31-5-3-4-6-35(31)48-42(34)43(53(26)24-40(46)47)32-8-7-29(19-38(32)58-2)51-13-11-27(12-14-51)21-50-15-16-52-30(23-50)25-59-39-20-33-28(18-37(39)52)22-54(45(33)57)36-9-10-41(55)49-44(36)56/h3-8,18-20,26-27,30,36,40,43,48H,9-17,21-25H2,1-2H3,(H,49,55,56)/t26-,30-,36-,43-/m1/s1
InChIKeyZHTPIQFRAPUAAQ-MGYMTXTNSA-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-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione (CID 170727197) is (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is COc1cc(N2CCC(CN3CCN4c5cc6c(cc5OC[C@H]4C3)C(=O)N([C@@H]3CCC(=O)NC3=O)C6)CC2)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)F.
What is the InChIKey of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
The InChIKey is ZHTPIQFRAPUAAQ-MGYMTXTNSA-N. The full InChI is InChI=1S/C45H51F2N7O5/c1-26-17-34-31-5-3-4-6-35(31)48-42(34)43(53(26)24-40(46)47)32-8-7-29(19-38(32)58-2)51-13-11-27(12-14-51)21-50-15-16-52-30(23-50)25-59-39-20-33-28(18-37(39)52)22-54(45(33)57)36-9-10-41(55)49-44(36)56/h3-8,18-20,26-27,30,36,40,43,48H,9-17,21-25H2,1-2H3,(H,49,55,56)/t26-,30-,36-,43-/m1/s1.
What are the key properties of (3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione?
(3R)-3-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-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-[(7R)-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]-13-oxo-9-oxa-2,5,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-trien-14-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).