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

C34H41FN8O7 — CID 164624074

IUPAC7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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)NCCOCCOCCNC(=O)CCc4nc(-c5ccncc5)no4)cn1c23
InChIInChI=1S/C34H41FN8O7/c1-22-21-49-32-29-24(19-26(35)30(32)42-13-11-41(2)12-14-42)31(45)25(20-43(22)29)34(46)38-10-16-48-18-17-47-15-9-37-27(44)3-4-28-39-33(40-50-28)23-5-7-36-8-6-23/h5-8,19-20,22H,3-4,9-18,21H2,1-2H3,(H,37,44)(H,38,46)
InChIKeyQKHYSANQCHZFBD-UHFFFAOYSA-N
MW692.75 g/mol
LogP1.80
Rot. Bonds15

About 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 164624074) has the molecular formula C34H41FN8O7 and a molecular weight of 692.75 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID164624074
Molecular FormulaC34H41FN8O7
Molecular Weight692.75 g/mol
Exact Mass692.31
IUPAC Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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)NCCOCCOCCNC(=O)CCc4nc(-c5ccncc5)no4)cn1c23
InChIInChI=1S/C34H41FN8O7/c1-22-21-49-32-29-24(19-26(35)30(32)42-13-11-41(2)12-14-42)31(45)25(20-43(22)29)34(46)38-10-16-48-18-17-47-15-9-37-27(44)3-4-28-39-33(40-50-28)23-5-7-36-8-6-23/h5-8,19-20,22H,3-4,9-18,21H2,1-2H3,(H,37,44)(H,38,46)
InChIKeyQKHYSANQCHZFBD-UHFFFAOYSA-N
XLogP1.80
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.75
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 164624074) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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)NCCOCCOCCNC(=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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]ethoxy]ethoxy]ethyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is QKHYSANQCHZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN8O7/c1-22-21-49-32-29-24(19-26(35)30(32)42-13-11-41(2)12-14-42)31(45)25(20-43(22)29)34(46)38-10-16-48-18-17-47-15-9-37-27(44)3-4-28-39-33(40-50-28)23-5-7-36-8-6-23/h5-8,19-20,22H,3-4,9-18,21H2,1-2H3,(H,37,44)(H,38,46).
What are the key properties of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-N-[2-[2-[2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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 692.75 g/mol, XLogP of 1.80, 15 rotatable bonds, 2 hydrogen bond donors, and 13 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-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]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 164624074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).