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

C44H48F2N8O6 — CID 164617861

IUPAC7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-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)c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)OCC6C)cc4)cn1c23
InChIInChI=1S/C44H48F2N8O6/c1-25-23-59-41-35-29(17-33(45)37(41)51-13-9-49(3)10-14-51)39(55)31(21-53(25)35)43(57)47-19-27-5-7-28(8-6-27)20-48-44(58)32-22-54-26(2)24-60-42-36(54)30(40(32)56)18-34(46)38(42)52-15-11-50(4)12-16-52/h5-8,17-18,21-22,25-26H,9-16,19-20,23-24H2,1-4H3,(H,47,57)(H,48,58)
InChIKeyLNBVFKPHUIOTMG-UHFFFAOYSA-N
MW822.91 g/mol
LogP3.87
Rot. Bonds8

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

7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 164617861) has the molecular formula C44H48F2N8O6 and a molecular weight of 822.91 g/mol. Its IUPAC name is 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID164617861
Molecular FormulaC44H48F2N8O6
Molecular Weight822.91 g/mol
Exact Mass822.37
IUPAC Name7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-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)c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)OCC6C)cc4)cn1c23
InChIInChI=1S/C44H48F2N8O6/c1-25-23-59-41-35-29(17-33(45)37(41)51-13-9-49(3)10-14-51)39(55)31(21-53(25)35)43(57)47-19-27-5-7-28(8-6-27)20-48-44(58)32-22-54-26(2)24-60-42-36(54)30(40(32)56)18-34(46)38(42)52-15-11-50(4)12-16-52/h5-8,17-18,21-22,25-26H,9-16,19-20,23-24H2,1-4H3,(H,47,57)(H,48,58)
InChIKeyLNBVFKPHUIOTMG-UHFFFAOYSA-N
XLogP3.87
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.91
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-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-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 164617861) is 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-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-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-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)c5cn6c7c(c(N8CCN(C)CC8)c(F)cc7c5=O)OCC6C)cc4)cn1c23.
What is the InChIKey of 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is LNBVFKPHUIOTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N8O6/c1-25-23-59-41-35-29(17-33(45)37(41)51-13-9-49(3)10-14-51)39(55)31(21-53(25)35)43(57)47-19-27-5-7-28(8-6-27)20-48-44(58)32-22-54-26(2)24-60-42-36(54)30(40(32)56)18-34(46)38(42)52-15-11-50(4)12-16-52/h5-8,17-18,21-22,25-26H,9-16,19-20,23-24H2,1-4H3,(H,47,57)(H,48,58).
What are the key properties of 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 822.91 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-[[4-[[[7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]methyl]phenyl]methyl]-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 164617861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).