3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile

C23H26FN7O2 — CID 67526624

IUPAC3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CCN(CCO)CCO)c2c1ncn2C
InChIInChI=1S/C23H26FN7O2/c1-26-22-20-21(29(2)14-27-20)18-12-19(16-9-15(13-25)10-17(24)11-16)31(23(18)28-22)4-3-30(5-7-32)6-8-33/h9-12,14,32-33H,3-8H2,1-2H3,(H,26,28)
InChIKeyXOXPCAUQQXRENN-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.93
Rot. Bonds9

About 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile

3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile (PubChem CID 67526624) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
PubChem CID67526624
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile
SMILESCNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CCN(CCO)CCO)c2c1ncn2C
InChIInChI=1S/C23H26FN7O2/c1-26-22-20-21(29(2)14-27-20)18-12-19(16-9-15(13-25)10-17(24)11-16)31(23(18)28-22)4-3-30(5-7-32)6-8-33/h9-12,14,32-33H,3-8H2,1-2H3,(H,26,28)
InChIKeyXOXPCAUQQXRENN-UHFFFAOYSA-N
XLogP1.93
TPSA115.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile (CID 67526624) is 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile is CNc1nc2c(cc(-c3cc(F)cc(C#N)c3)n2CCN(CCO)CCO)c2c1ncn2C.
What is the InChIKey of 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
The InChIKey is XOXPCAUQQXRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-26-22-20-21(29(2)14-27-20)18-12-19(16-9-15(13-25)10-17(24)11-16)31(23(18)28-22)4-3-30(5-7-32)6-8-33/h9-12,14,32-33H,3-8H2,1-2H3,(H,26,28).
What are the key properties of 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile?
3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile has a molecular weight of 451.51 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[2-[bis(2-hydroxyethyl)amino]ethyl]-3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 67526624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).