7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one

C39H43F3N6O3 — CID 166045133

IUPAC7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C39H43F3N6O3/c1-5-25-16-32-33(45-38(25)50)15-24(19-43-32)20-46-10-12-47(13-11-46)34(49)21-51-26-17-29(40)35(30(41)18-26)37-36-28(27-8-6-7-9-31(27)44-36)14-23(2)48(37)22-39(3,4)42/h6-9,15-19,23,37,44H,5,10-14,20-22H2,1-4H3,(H,45,50)/t23-,37-/m1/s1
InChIKeyWVEQRCZDAMPENM-RYXSGMGPSA-N
MW700.81 g/mol
LogP6.05
Rot. Bonds9

About 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one

7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 166045133) has the molecular formula C39H43F3N6O3 and a molecular weight of 700.81 g/mol. Its IUPAC name is 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one
PubChem CID166045133
Molecular FormulaC39H43F3N6O3
Molecular Weight700.81 g/mol
Exact Mass700.33
IUPAC Name7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O
InChIInChI=1S/C39H43F3N6O3/c1-5-25-16-32-33(45-38(25)50)15-24(19-43-32)20-46-10-12-47(13-11-46)34(49)21-51-26-17-29(40)35(30(41)18-26)37-36-28(27-8-6-7-9-31(27)44-36)14-23(2)48(37)22-39(3,4)42/h6-9,15-19,23,37,44H,5,10-14,20-22H2,1-4H3,(H,45,50)/t23-,37-/m1/s1
InChIKeyWVEQRCZDAMPENM-RYXSGMGPSA-N
XLogP6.05
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.81
LogP ≤ 56.05
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-[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]-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-[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]-3-ethyl-1H-1,5-naphthyridin-2-one?
The IUPAC name of 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 166045133) is 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one.
What is the SMILES notation for 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one?
The canonical SMILES for 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(C(=O)COc4cc(F)c([C@@H]5c6[nH]c7ccccc7c6C[C@@H](C)N5CC(C)(C)F)c(F)c4)CC3)cc2[nH]c1=O.
What is the InChIKey of 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one?
The InChIKey is WVEQRCZDAMPENM-RYXSGMGPSA-N. The full InChI is InChI=1S/C39H43F3N6O3/c1-5-25-16-32-33(45-38(25)50)15-24(19-43-32)20-46-10-12-47(13-11-46)34(49)21-51-26-17-29(40)35(30(41)18-26)37-36-28(27-8-6-7-9-31(27)44-36)14-23(2)48(37)22-39(3,4)42/h6-9,15-19,23,37,44H,5,10-14,20-22H2,1-4H3,(H,45,50)/t23-,37-/m1/s1.
What are the key properties of 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one?
7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 700.81 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[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]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 166045133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).