2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol

C21H21ClFN7O — CID 19605716

IUPAC2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1
InChIInChI=1S/C21H21ClFN7O/c22-14-2-1-3-15(23)19(14)27-20-17-12-24-13-30(17)21-16(25-20)4-5-18(26-21)29-8-6-28(7-9-29)10-11-31/h1-5,12-13,31H,6-11H2,(H,25,27)
InChIKeyBIJTZBSYSPFXDA-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol

2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol (PubChem CID 19605716) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol
PubChem CID19605716
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC Name2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1
InChIInChI=1S/C21H21ClFN7O/c22-14-2-1-3-15(23)19(14)27-20-17-12-24-13-30(17)21-16(25-20)4-5-18(26-21)29-8-6-28(7-9-29)10-11-31/h1-5,12-13,31H,6-11H2,(H,25,27)
InChIKeyBIJTZBSYSPFXDA-UHFFFAOYSA-N
XLogP2.93
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol (CID 19605716) is 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1.
What is the InChIKey of 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol?
The InChIKey is BIJTZBSYSPFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c22-14-2-1-3-15(23)19(14)27-20-17-12-24-13-30(17)21-16(25-20)4-5-18(26-21)29-8-6-28(7-9-29)10-11-31/h1-5,12-13,31H,6-11H2,(H,25,27).
What are the key properties of 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol?
2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol has a molecular weight of 441.90 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(2-chloro-6-fluoroanilino)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-12-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 19605716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).