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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one

C45H53F3N6O3 — CID 166045194

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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)C4CCC(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/C45H53F3N6O3/c1-5-30-20-38-39(51-43(30)55)19-29(23-49-38)24-52-14-16-53(17-15-52)44(56)31-12-10-28(11-13-31)25-57-32-21-35(46)40(36(47)22-32)42-41-34(33-8-6-7-9-37(33)50-41)18-27(2)54(42)26-45(3,4)48/h6-9,19-23,27-28,31,42,50H,5,10-18,24-26H2,1-4H3,(H,51,55)/t27-,28?,31?,42-/m1/s1
InChIKeyBOTHOSHHANKRDV-NPFYFVNUSA-N
MW782.95 g/mol
LogP7.86
Rot. Bonds10

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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (PubChem CID 166045194) has the molecular formula C45H53F3N6O3 and a molecular weight of 782.95 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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
PubChem CID166045194
Molecular FormulaC45H53F3N6O3
Molecular Weight782.95 g/mol
Exact Mass782.41
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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one
SMILESCCc1cc2ncc(CN3CCN(C(=O)C4CCC(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/C45H53F3N6O3/c1-5-30-20-38-39(51-43(30)55)19-29(23-49-38)24-52-14-16-53(17-15-52)44(56)31-12-10-28(11-13-31)25-57-32-21-35(46)40(36(47)22-32)42-41-34(33-8-6-7-9-37(33)50-41)18-27(2)54(42)26-45(3,4)48/h6-9,19-23,27-28,31,42,50H,5,10-18,24-26H2,1-4H3,(H,51,55)/t27-,28?,31?,42-/m1/s1
InChIKeyBOTHOSHHANKRDV-NPFYFVNUSA-N
XLogP7.86
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 57.86
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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one (CID 166045194) 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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is CCc1cc2ncc(CN3CCN(C(=O)C4CCC(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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one?
The InChIKey is BOTHOSHHANKRDV-NPFYFVNUSA-N. The full InChI is InChI=1S/C45H53F3N6O3/c1-5-30-20-38-39(51-43(30)55)19-29(23-49-38)24-52-14-16-53(17-15-52)44(56)31-12-10-28(11-13-31)25-57-32-21-35(46)40(36(47)22-32)42-41-34(33-8-6-7-9-37(33)50-41)18-27(2)54(42)26-45(3,4)48/h6-9,19-23,27-28,31,42,50H,5,10-18,24-26H2,1-4H3,(H,51,55)/t27-,28?,31?,42-/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]cyclohexanecarbonyl]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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one has a molecular weight of 782.95 g/mol, XLogP of 7.86, 10 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]cyclohexanecarbonyl]piperazin-1-yl]methyl]-3-ethyl-1H-1,5-naphthyridin-2-one is sourced from PubChem (CID 166045194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).