1-[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]piperidin-4-ol

C20H18ClFN6O — CID 19605674

IUPAC1-[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]piperidin-4-ol
SMILESOC1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1
InChIInChI=1S/C20H18ClFN6O/c21-13-2-1-3-14(22)18(13)26-19-16-10-23-11-28(16)20-15(24-19)4-5-17(25-20)27-8-6-12(29)7-9-27/h1-5,10-12,29H,6-9H2,(H,24,26)
InChIKeyNJJOGAPYXNRNNP-UHFFFAOYSA-N
MW412.86 g/mol
LogP3.77
Rot. Bonds3

About 1-[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]piperidin-4-ol

1-[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]piperidin-4-ol (PubChem CID 19605674) has the molecular formula C20H18ClFN6O and a molecular weight of 412.86 g/mol. Its IUPAC name is 1-[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]piperidin-4-ol.

Molecular Properties

Compound Name1-[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]piperidin-4-ol
PubChem CID19605674
Molecular FormulaC20H18ClFN6O
Molecular Weight412.86 g/mol
Exact Mass412.12
IUPAC Name1-[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]piperidin-4-ol
SMILESOC1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1
InChIInChI=1S/C20H18ClFN6O/c21-13-2-1-3-14(22)18(13)26-19-16-10-23-11-28(16)20-15(24-19)4-5-17(25-20)27-8-6-12(29)7-9-27/h1-5,10-12,29H,6-9H2,(H,24,26)
InChIKeyNJJOGAPYXNRNNP-UHFFFAOYSA-N
XLogP3.77
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[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]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]piperidin-4-ol?
The IUPAC name of 1-[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]piperidin-4-ol (CID 19605674) is 1-[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]piperidin-4-ol.
What is the SMILES notation for 1-[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]piperidin-4-ol?
The canonical SMILES for 1-[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]piperidin-4-ol is OC1CCN(c2ccc3nc(Nc4c(F)cccc4Cl)c4cncn4c3n2)CC1.
What is the InChIKey of 1-[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]piperidin-4-ol?
The InChIKey is NJJOGAPYXNRNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN6O/c21-13-2-1-3-14(22)18(13)26-19-16-10-23-11-28(16)20-15(24-19)4-5-17(25-20)27-8-6-12(29)7-9-27/h1-5,10-12,29H,6-9H2,(H,24,26).
What are the key properties of 1-[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]piperidin-4-ol?
1-[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]piperidin-4-ol has a molecular weight of 412.86 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]piperidin-4-ol is sourced from PubChem (CID 19605674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).