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

C36H37FN8O5 — CID 164616709

IUPAC7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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)NCc4ccc(CNC(=O)CCc5nc(-c6ccncc6)no5)cc4)cn1c23
InChIInChI=1S/C36H37FN8O5/c1-22-21-49-34-31-26(17-28(37)32(34)44-15-13-43(2)14-16-44)33(47)27(20-45(22)31)36(48)40-19-24-5-3-23(4-6-24)18-39-29(46)7-8-30-41-35(42-50-30)25-9-11-38-12-10-25/h3-6,9-12,17,20,22H,7-8,13-16,18-19,21H2,1-2H3,(H,39,46)(H,40,48)
InChIKeyKFOUEKATRAGBCH-UHFFFAOYSA-N
MW680.74 g/mol
LogP3.47
Rot. Bonds10

About 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 164616709) has the molecular formula C36H37FN8O5 and a molecular weight of 680.74 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID164616709
Molecular FormulaC36H37FN8O5
Molecular Weight680.74 g/mol
Exact Mass680.29
IUPAC Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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)NCc4ccc(CNC(=O)CCc5nc(-c6ccncc6)no5)cc4)cn1c23
InChIInChI=1S/C36H37FN8O5/c1-22-21-49-34-31-26(17-28(37)32(34)44-15-13-43(2)14-16-44)33(47)27(20-45(22)31)36(48)40-19-24-5-3-23(4-6-24)18-39-29(46)7-8-30-41-35(42-50-30)25-9-11-38-12-10-25/h3-6,9-12,17,20,22H,7-8,13-16,18-19,21H2,1-2H3,(H,39,46)(H,40,48)
InChIKeyKFOUEKATRAGBCH-UHFFFAOYSA-N
XLogP3.47
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.74
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 164616709) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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)NCc4ccc(CNC(=O)CCc5nc(-c6ccncc6)no5)cc4)cn1c23.
What is the InChIKey of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is KFOUEKATRAGBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN8O5/c1-22-21-49-34-31-26(17-28(37)32(34)44-15-13-43(2)14-16-44)33(47)27(20-45(22)31)36(48)40-19-24-5-3-23(4-6-24)18-39-29(46)7-8-30-41-35(42-50-30)25-9-11-38-12-10-25/h3-6,9-12,17,20,22H,7-8,13-16,18-19,21H2,1-2H3,(H,39,46)(H,40,48).
What are the key properties of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-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-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 680.74 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[[4-[[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 164616709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).