12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride

C16H20Cl2N2 — CID 2882027

IUPAC12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILESCCN1CCn2c3c(c4cc(Cl)ccc42)CCCC31.Cl
InChIInChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-14-7-6-11(17)10-13(14)12-4-3-5-15(18)16(12)19;/h6-7,10,15H,2-5,8-9H2,1H3;1H
InChIKeyRTBVUBNWLGQGSK-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.43
Rot. Bonds1

About 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride

12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride (PubChem CID 2882027) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride.

Molecular Properties

Compound Name12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
PubChem CID2882027
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride
SMILESCCN1CCn2c3c(c4cc(Cl)ccc42)CCCC31.Cl
InChIInChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-14-7-6-11(17)10-13(14)12-4-3-5-15(18)16(12)19;/h6-7,10,15H,2-5,8-9H2,1H3;1H
InChIKeyRTBVUBNWLGQGSK-UHFFFAOYSA-N
XLogP4.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The IUPAC name of 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride (CID 2882027) is 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride.
What is the SMILES notation for 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The canonical SMILES for 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride is CCN1CCn2c3c(c4cc(Cl)ccc42)CCCC31.Cl.
What is the InChIKey of 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
The InChIKey is RTBVUBNWLGQGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2.ClH/c1-2-18-8-9-19-14-7-6-11(17)10-13(14)12-4-3-5-15(18)16(12)19;/h6-7,10,15H,2-5,8-9H2,1H3;1H.
What are the key properties of 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride?
12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride has a molecular weight of 311.26 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-4-ethyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;hydrochloride is sourced from PubChem (CID 2882027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).