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

C24H25F2N7O — CID 11751643

IUPAC6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
SMILESCc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIInChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
InChIKeyKFCQYUZRWULLQM-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.57
Rot. Bonds5

About 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide (PubChem CID 11751643) has the molecular formula C24H25F2N7O and a molecular weight of 465.51 g/mol. Its IUPAC name is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
PubChem CID11751643
Molecular FormulaC24H25F2N7O
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide
SMILESCc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1
InChIInChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34)
InChIKeyKFCQYUZRWULLQM-UHFFFAOYSA-N
XLogP2.57
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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]-8,11-dimethyl-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]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide (CID 11751643) is 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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]-8,11-dimethyl-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]-8,11-dimethyl-3,5,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-13-carboxamide is Cc1cc(C(N)=O)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c3n(C)c2n1.
What is the InChIKey of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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 KFCQYUZRWULLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O/c1-14-11-16(22(27)34)19-20-21(31(2)23(19)30-14)24(29-13-28-20)33-9-7-32(8-10-33)6-5-15-3-4-17(25)18(26)12-15/h3-4,11-13H,5-10H2,1-2H3,(H2,27,34).
What are the key properties of 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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]-8,11-dimethyl-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 465.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-8,11-dimethyl-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 11751643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).