7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C26H31F2N7O2 — CID 155108516

IUPAC7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCNc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nc(CCCN4CCN(C)CC4)cn3c2n1
InChIInChI=1S/C26H31F2N7O2/c1-29-26-30-14-16-12-18(21-22(27)19(36-3)13-20(37-4)23(21)28)25-31-17(15-35(25)24(16)32-26)6-5-7-34-10-8-33(2)9-11-34/h12-15H,5-11H2,1-4H3,(H,29,30,32)
InChIKeyGMRVHOCYMODSHH-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.46
Rot. Bonds8

About 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 155108516) has the molecular formula C26H31F2N7O2 and a molecular weight of 511.58 g/mol. Its IUPAC name is 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

Compound Name7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
PubChem CID155108516
Molecular FormulaC26H31F2N7O2
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Name7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
SMILESCNc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nc(CCCN4CCN(C)CC4)cn3c2n1
InChIInChI=1S/C26H31F2N7O2/c1-29-26-30-14-16-12-18(21-22(27)19(36-3)13-20(37-4)23(21)28)25-31-17(15-35(25)24(16)32-26)6-5-7-34-10-8-33(2)9-11-34/h12-15H,5-11H2,1-4H3,(H,29,30,32)
InChIKeyGMRVHOCYMODSHH-UHFFFAOYSA-N
XLogP3.46
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The IUPAC name of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 155108516) is 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.
What is the SMILES notation for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The canonical SMILES for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is CNc1ncc2cc(-c3c(F)c(OC)cc(OC)c3F)c3nc(CCCN4CCN(C)CC4)cn3c2n1.
What is the InChIKey of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
The InChIKey is GMRVHOCYMODSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O2/c1-29-26-30-14-16-12-18(21-22(27)19(36-3)13-20(37-4)23(21)28)25-31-17(15-35(25)24(16)32-26)6-5-7-34-10-8-33(2)9-11-34/h12-15H,5-11H2,1-4H3,(H,29,30,32).
What are the key properties of 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?
7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 511.58 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 155108516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).