11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H28F3N7O2 — CID 58508311

IUPAC11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(Cc2ccc3c(n2)oc2c(N4CCOCC4)nc(-c4cc(C(F)(F)F)cc5[nH]ccc45)nc23)CC1
InChIInChI=1S/C28H28F3N7O2/c1-36-6-8-37(9-7-36)16-18-2-3-20-23-24(40-27(20)33-18)26(38-10-12-39-13-11-38)35-25(34-23)21-14-17(28(29,30)31)15-22-19(21)4-5-32-22/h2-5,14-15,32H,6-13,16H2,1H3
InChIKeyOMNSBYRMNUHQFM-UHFFFAOYSA-N
MW551.57 g/mol
LogP4.52
Rot. Bonds4

About 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58508311) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58508311
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCN1CCN(Cc2ccc3c(n2)oc2c(N4CCOCC4)nc(-c4cc(C(F)(F)F)cc5[nH]ccc45)nc23)CC1
InChIInChI=1S/C28H28F3N7O2/c1-36-6-8-37(9-7-36)16-18-2-3-20-23-24(40-27(20)33-18)26(38-10-12-39-13-11-38)35-25(34-23)21-14-17(28(29,30)31)15-22-19(21)4-5-32-22/h2-5,14-15,32H,6-13,16H2,1H3
InChIKeyOMNSBYRMNUHQFM-UHFFFAOYSA-N
XLogP4.52
TPSA86.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58508311) is 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1CCN(Cc2ccc3c(n2)oc2c(N4CCOCC4)nc(-c4cc(C(F)(F)F)cc5[nH]ccc45)nc23)CC1.
What is the InChIKey of 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is OMNSBYRMNUHQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-36-6-8-37(9-7-36)16-18-2-3-20-23-24(40-27(20)33-18)26(38-10-12-39-13-11-38)35-25(34-23)21-14-17(28(29,30)31)15-22-19(21)4-5-32-22/h2-5,14-15,32H,6-13,16H2,1H3.
What are the key properties of 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 551.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methylpiperazin-1-yl)methyl]-6-morpholin-4-yl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58508311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).