7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

C45H55F3N6O2 — CID 166045109

IUPAC7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(CC4CCC(COc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)CC4)CC3)cc2[nH]c1=O
InChIInChI=1S/C45H55F3N6O2/c1-5-32-20-39-40(51-44(32)55)19-31(23-49-39)25-53-16-14-52(15-17-53)24-29-10-12-30(13-11-29)26-56-33-21-36(46)41(37(47)22-33)43-42-35(34-8-6-7-9-38(34)50-42)18-28(2)54(43)27-45(3,4)48/h6-9,19-23,28-30,43,50H,5,10-18,24-27H2,1-4H3,(H,51,55)/t28-,29?,30?,43-/m1/s1
InChIKeyXZTOYZSKLSBHPJ-MBBLGNCVSA-N
MW768.97 g/mol
LogP8.33
Rot. Bonds11

About 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 166045109) has the molecular formula C45H55F3N6O2 and a molecular weight of 768.97 g/mol. Its IUPAC name is 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
PubChem CID166045109
Molecular FormulaC45H55F3N6O2
Molecular Weight768.97 g/mol
Exact Mass768.43
IUPAC Name7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(CC4CCC(COc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)CC4)CC3)cc2[nH]c1=O
InChIInChI=1S/C45H55F3N6O2/c1-5-32-20-39-40(51-44(32)55)19-31(23-49-39)25-53-16-14-52(15-17-53)24-29-10-12-30(13-11-29)26-56-33-21-36(46)41(37(47)22-33)43-42-35(34-8-6-7-9-38(34)50-42)18-28(2)54(43)27-45(3,4)48/h6-9,19-23,28-30,43,50H,5,10-18,24-27H2,1-4H3,(H,51,55)/t28-,29?,30?,43-/m1/s1
InChIKeyXZTOYZSKLSBHPJ-MBBLGNCVSA-N
XLogP8.33
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The IUPAC name of 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 166045109) is 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(CC4CCC(COc5cc(F)c([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(C)(C)F)c(F)c5)CC4)CC3)cc2[nH]c1=O.
What is the InChIKey of 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The InChIKey is XZTOYZSKLSBHPJ-MBBLGNCVSA-N. The full InChI is InChI=1S/C45H55F3N6O2/c1-5-32-20-39-40(51-44(32)55)19-31(23-49-39)25-53-16-14-52(15-17-53)24-29-10-12-30(13-11-29)26-56-33-21-36(46)41(37(47)22-33)43-42-35(34-8-6-7-9-38(34)50-42)18-28(2)54(43)27-45(3,4)48/h6-9,19-23,28-30,43,50H,5,10-18,24-27H2,1-4H3,(H,51,55)/t28-,29?,30?,43-/m1/s1.
What are the key properties of 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 768.97 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]methyl]cyclohexyl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 166045109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).