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

C43H52F3N7O — CID 166045058

IUPAC7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(CC4CCN(c5cc(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/C43H52F3N7O/c1-5-30-20-37-38(49-42(30)54)19-29(23-47-37)25-51-16-14-50(15-17-51)24-28-10-12-52(13-11-28)31-21-34(44)39(35(45)22-31)41-40-33(32-8-6-7-9-36(32)48-40)18-27(2)53(41)26-43(3,4)46/h6-9,19-23,27-28,41,48H,5,10-18,24-26H2,1-4H3,(H,49,54)/t27-,41-/m1/s1
InChIKeyDJPBEBROVPYRQQ-KWAZPYRMSA-N
MW739.93 g/mol
LogP7.36
Rot. Bonds9

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

7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 166045058) has the molecular formula C43H52F3N7O and a molecular weight of 739.93 g/mol. Its IUPAC name is 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
PubChem CID166045058
Molecular FormulaC43H52F3N7O
Molecular Weight739.93 g/mol
Exact Mass739.42
IUPAC Name7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(CC4CCN(c5cc(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/C43H52F3N7O/c1-5-30-20-37-38(49-42(30)54)19-29(23-47-37)25-51-16-14-50(15-17-51)24-28-10-12-52(13-11-28)31-21-34(44)39(35(45)22-31)41-40-33(32-8-6-7-9-36(32)48-40)18-27(2)53(41)26-43(3,4)46/h6-9,19-23,27-28,41,48H,5,10-18,24-26H2,1-4H3,(H,49,54)/t27-,41-/m1/s1
InChIKeyDJPBEBROVPYRQQ-KWAZPYRMSA-N
XLogP7.36
TPSA74.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]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-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The IUPAC name of 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 166045058) is 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(CC4CCN(c5cc(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-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The InChIKey is DJPBEBROVPYRQQ-KWAZPYRMSA-N. The full InChI is InChI=1S/C43H52F3N7O/c1-5-30-20-37-38(49-42(30)54)19-29(23-47-37)25-51-16-14-50(15-17-51)24-28-10-12-52(13-11-28)31-21-34(44)39(35(45)22-31)41-40-33(32-8-6-7-9-36(32)48-40)18-27(2)53(41)26-43(3,4)46/h6-9,19-23,27-28,41,48H,5,10-18,24-26H2,1-4H3,(H,49,54)/t27-,41-/m1/s1.
What are the key properties of 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 739.93 g/mol, XLogP of 7.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[1-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 166045058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).