7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C36H45FN8O8 — CID 164612068

IUPAC7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCOCCOCCOCCNC(=O)CCc4nc(-c5ccncc5)no4)cn1c23
InChIInChI=1S/C36H45FN8O8/c1-24-23-52-34-31-26(21-28(37)32(34)44-13-11-43(2)12-14-44)33(47)27(22-45(24)31)36(48)40-10-16-50-18-20-51-19-17-49-15-9-39-29(46)3-4-30-41-35(42-53-30)25-5-7-38-8-6-25/h5-8,21-22,24H,3-4,9-20,23H2,1-2H3,(H,39,46)(H,40,48)
InChIKeyLXHRWIPCABTZTM-UHFFFAOYSA-N
MW736.80 g/mol
LogP1.82
Rot. Bonds18

About 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 164612068) has the molecular formula C36H45FN8O8 and a molecular weight of 736.80 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID164612068
Molecular FormulaC36H45FN8O8
Molecular Weight736.80 g/mol
Exact Mass736.33
IUPAC Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCOCCOCCOCCNC(=O)CCc4nc(-c5ccncc5)no4)cn1c23
InChIInChI=1S/C36H45FN8O8/c1-24-23-52-34-31-26(21-28(37)32(34)44-13-11-43(2)12-14-44)33(47)27(22-45(24)31)36(48)40-10-16-50-18-20-51-19-17-49-15-9-39-29(46)3-4-30-41-35(42-53-30)25-5-7-38-8-6-25/h5-8,21-22,24H,3-4,9-20,23H2,1-2H3,(H,39,46)(H,40,48)
InChIKeyLXHRWIPCABTZTM-UHFFFAOYSA-N
XLogP1.82
TPSA175.41 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.80
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 164612068) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCOCCOCCOCCNC(=O)CCc4nc(-c5ccncc5)no4)cn1c23.
What is the InChIKey of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is LXHRWIPCABTZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN8O8/c1-24-23-52-34-31-26(21-28(37)32(34)44-13-11-43(2)12-14-44)33(47)27(22-45(24)31)36(48)40-10-16-50-18-20-51-19-17-49-15-9-39-29(46)3-4-30-41-35(42-53-30)25-5-7-38-8-6-25/h5-8,21-22,24H,3-4,9-20,23H2,1-2H3,(H,39,46)(H,40,48).
What are the key properties of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 736.80 g/mol, XLogP of 1.82, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 164612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).