12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C13H14ClN7 — CID 71548317

IUPAC12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESClc1cnc2nc(N3CCCNCC3)c3nncn3c2c1
InChIInChI=1S/C13H14ClN7/c14-9-6-10-11(16-7-9)18-12(13-19-17-8-21(10)13)20-4-1-2-15-3-5-20/h6-8,15H,1-5H2
InChIKeyNJPYHCCBZPKJRN-UHFFFAOYSA-N
MW303.76 g/mol
LogP1.13
Rot. Bonds1

About 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71548317) has the molecular formula C13H14ClN7 and a molecular weight of 303.76 g/mol. Its IUPAC name is 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71548317
Molecular FormulaC13H14ClN7
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESClc1cnc2nc(N3CCCNCC3)c3nncn3c2c1
InChIInChI=1S/C13H14ClN7/c14-9-6-10-11(16-7-9)18-12(13-19-17-8-21(10)13)20-4-1-2-15-3-5-20/h6-8,15H,1-5H2
InChIKeyNJPYHCCBZPKJRN-UHFFFAOYSA-N
XLogP1.13
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71548317) is 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Clc1cnc2nc(N3CCCNCC3)c3nncn3c2c1.
What is the InChIKey of 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is NJPYHCCBZPKJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN7/c14-9-6-10-11(16-7-9)18-12(13-19-17-8-21(10)13)20-4-1-2-15-3-5-20/h6-8,15H,1-5H2.
What are the key properties of 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 303.76 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-(1,4-diazepan-1-yl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).