4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene

C17H23ClN2 — CID 10062837

IUPAC4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene
SMILESClc1ccc2c3c1CCNCCN3C1CCCCCC21
InChIInChI=1S/C17H23ClN2/c18-15-7-6-13-12-4-2-1-3-5-16(12)20-11-10-19-9-8-14(15)17(13)20/h6-7,12,16,19H,1-5,8-11H2
InChIKeyZIYXTEVLYBDHLM-UHFFFAOYSA-N
MW290.84 g/mol
LogP3.72
Rot. Bonds

About 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene

4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene (PubChem CID 10062837) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene.

Molecular Properties

Compound Name4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene
PubChem CID10062837
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene
SMILESClc1ccc2c3c1CCNCCN3C1CCCCCC21
InChIInChI=1S/C17H23ClN2/c18-15-7-6-13-12-4-2-1-3-5-16(12)20-11-10-19-9-8-14(15)17(13)20/h6-7,12,16,19H,1-5,8-11H2
InChIKeyZIYXTEVLYBDHLM-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene?
The IUPAC name of 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene (CID 10062837) is 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene.
What is the SMILES notation for 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene?
The canonical SMILES for 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene is Clc1ccc2c3c1CCNCCN3C1CCCCCC21.
What is the InChIKey of 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene?
The InChIKey is ZIYXTEVLYBDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c18-15-7-6-13-12-4-2-1-3-5-16(12)20-11-10-19-9-8-14(15)17(13)20/h6-7,12,16,19H,1-5,8-11H2.
What are the key properties of 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene?
4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene has a molecular weight of 290.84 g/mol, XLogP of 3.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8,11-diazatetracyclo[9.7.1.05,19.012,18]nonadeca-1(19),2,4-triene is sourced from PubChem (CID 10062837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).