6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide

C28H32F2N8O2 — CID 11295806

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
SMILESCn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
InChIKeyGMAXIWRMMJVMOT-UHFFFAOYSA-N
MW550.61 g/mol
LogP2.09
Rot. Bonds7

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide

6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide (PubChem CID 11295806) has the molecular formula C28H32F2N8O2 and a molecular weight of 550.61 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
PubChem CID11295806
Molecular FormulaC28H32F2N8O2
Molecular Weight550.61 g/mol
Exact Mass550.26
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
SMILESCn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIInChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39)
InChIKeyGMAXIWRMMJVMOT-UHFFFAOYSA-N
XLogP2.09
TPSA105.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide?
The IUPAC name of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide (CID 11295806) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide.
What is the SMILES notation for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide?
The canonical SMILES for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide is Cn1c2nccc(C(N)=O)c2c2nc(CN3CCOCC3)nc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide?
The InChIKey is GMAXIWRMMJVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O2/c1-35-25-24(23-19(26(31)39)4-6-32-27(23)35)33-22(17-37-12-14-40-15-13-37)34-28(25)38-10-8-36(9-11-38)7-5-18-2-3-20(29)21(30)16-18/h2-4,6,16H,5,7-15,17H2,1H3,(H2,31,39).
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide?
6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-4-(morpholin-4-ylmethyl)-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide is sourced from PubChem (CID 11295806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).