3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one

C40H44F3N5O3 — CID 167667097

IUPAC3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one
SMILESCCC1=Cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O
InChIInChI=1S/C40H44F3N5O3/c1-5-26-16-34-27(17-35(26)49)15-25(20-44-34)21-46-10-12-47(13-11-46)36(50)22-51-28-18-31(41)37(32(42)19-28)39-38-30(29-8-6-7-9-33(29)45-38)14-24(2)48(39)23-40(3,4)43/h6-9,15-16,18-20,24,39,45H,5,10-14,17,21-23H2,1-4H3/t24-,39-/m1/s1
InChIKeySUJBICYCRJEMOX-KCIZENJTSA-N
MW699.82 g/mol
LogP6.57
Rot. Bonds9

About 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one

3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one (PubChem CID 167667097) has the molecular formula C40H44F3N5O3 and a molecular weight of 699.82 g/mol. Its IUPAC name is 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one.

Molecular Properties

Compound Name3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one
PubChem CID167667097
Molecular FormulaC40H44F3N5O3
Molecular Weight699.82 g/mol
Exact Mass699.34
IUPAC Name3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one
SMILESCCC1=Cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O
InChIInChI=1S/C40H44F3N5O3/c1-5-26-16-34-27(17-35(26)49)15-25(20-44-34)21-46-10-12-47(13-11-46)36(50)22-51-28-18-31(41)37(32(42)19-28)39-38-30(29-8-6-7-9-33(29)45-38)14-24(2)48(39)23-40(3,4)43/h6-9,15-16,18-20,24,39,45H,5,10-14,17,21-23H2,1-4H3/t24-,39-/m1/s1
InChIKeySUJBICYCRJEMOX-KCIZENJTSA-N
XLogP6.57
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one?
The IUPAC name of 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one (CID 167667097) is 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one.
What is the SMILES notation for 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one?
The canonical SMILES for 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one is CCC1=Cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2CC1=O.
What is the InChIKey of 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one?
The InChIKey is SUJBICYCRJEMOX-KCIZENJTSA-N. The full InChI is InChI=1S/C40H44F3N5O3/c1-5-26-16-34-27(17-35(26)49)15-25(20-44-34)21-46-10-12-47(13-11-46)36(50)22-51-28-18-31(41)37(32(42)19-28)39-38-30(29-8-6-7-9-33(29)45-38)14-24(2)48(39)23-40(3,4)43/h6-9,15-16,18-20,24,39,45H,5,10-14,17,21-23H2,1-4H3/t24-,39-/m1/s1.
What are the key properties of 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one?
3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one has a molecular weight of 699.82 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[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]acetyl]piperazin-1-yl]methyl]-7-ethyl-5H-quinolin-6-one is sourced from PubChem (CID 167667097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).