7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H15ClN6 — CID 135738644

IUPAC7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccccc3Cl)nn12
InChIInChI=1S/C16H15ClN6/c1-2-3-8-13-19-14-11(9-18-21-14)16-20-15(22-23(13)16)10-6-4-5-7-12(10)17/h4-7,9H,2-3,8H2,1H3,(H,18,21)
InChIKeyHBNVBMOILJXZFZ-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.66
Rot. Bonds4

About 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135738644) has the molecular formula C16H15ClN6 and a molecular weight of 326.79 g/mol. Its IUPAC name is 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135738644
Molecular FormulaC16H15ClN6
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccccc3Cl)nn12
InChIInChI=1S/C16H15ClN6/c1-2-3-8-13-19-14-11(9-18-21-14)16-20-15(22-23(13)16)10-6-4-5-7-12(10)17/h4-7,9H,2-3,8H2,1H3,(H,18,21)
InChIKeyHBNVBMOILJXZFZ-UHFFFAOYSA-N
XLogP3.66
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135738644) is 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCc1nc2[nH]ncc2c2nc(-c3ccccc3Cl)nn12.
What is the InChIKey of 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HBNVBMOILJXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6/c1-2-3-8-13-19-14-11(9-18-21-14)16-20-15(22-23(13)16)10-6-4-5-7-12(10)17/h4-7,9H,2-3,8H2,1H3,(H,18,21).
What are the key properties of 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 326.79 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(2-chlorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135738644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).