7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C26H30FN7O3 — CID 4841219

IUPAC7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn1c23
InChIInChI=1S/C26H30FN7O3/c1-17-16-37-24-21-18(14-20(27)22(24)31-8-6-30(2)7-9-31)23(35)19(15-34(17)21)25(36)32-10-12-33(13-11-32)26-28-4-3-5-29-26/h3-5,14-15,17H,6-13,16H2,1-2H3
InChIKeyIILCRAWPMIRKJT-UHFFFAOYSA-N
MW507.57 g/mol
LogP1.60
Rot. Bonds3

About 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 4841219) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID4841219
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn1c23
InChIInChI=1S/C26H30FN7O3/c1-17-16-37-24-21-18(14-20(27)22(24)31-8-6-30(2)7-9-31)23(35)19(15-34(17)21)25(36)32-10-12-33(13-11-32)26-28-4-3-5-29-26/h3-5,14-15,17H,6-13,16H2,1-2H3
InChIKeyIILCRAWPMIRKJT-UHFFFAOYSA-N
XLogP1.60
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 4841219) is 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(c5ncccn5)CC4)cn1c23.
What is the InChIKey of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is IILCRAWPMIRKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-17-16-37-24-21-18(14-20(27)22(24)31-8-6-30(2)7-9-31)23(35)19(15-34(17)21)25(36)32-10-12-33(13-11-32)26-28-4-3-5-29-26/h3-5,14-15,17H,6-13,16H2,1-2H3.
What are the key properties of 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 507.57 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 4841219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).