1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride

C20H23ClF2N2 — CID 70002673

IUPAC1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride
SMILESCl.FC1(F)C2=CC3=C(C=CCC3)[C@H](N3CCNCC3)C3=CC=CC[C@]321
InChIInChI=1S/C20H22F2N2.ClH/c21-20(22)17-13-14-5-1-2-6-15(14)18(24-11-9-23-10-12-24)16-7-3-4-8-19(16,17)20;/h2-4,6-7,13,18,23H,1,5,8-12H2;1H/t18-,19-;/m0./s1
InChIKeyIPLJIWAMHYREPJ-HLRBRJAUSA-N
MW364.87 g/mol
LogP3.79
Rot. Bonds1

About 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride

1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride (PubChem CID 70002673) has the molecular formula C20H23ClF2N2 and a molecular weight of 364.87 g/mol. Its IUPAC name is 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride
PubChem CID70002673
Molecular FormulaC20H23ClF2N2
Molecular Weight364.87 g/mol
Exact Mass364.15
IUPAC Name1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride
SMILESCl.FC1(F)C2=CC3=C(C=CCC3)[C@H](N3CCNCC3)C3=CC=CC[C@]321
InChIInChI=1S/C20H22F2N2.ClH/c21-20(22)17-13-14-5-1-2-6-15(14)18(24-11-9-23-10-12-24)16-7-3-4-8-19(16,17)20;/h2-4,6-7,13,18,23H,1,5,8-12H2;1H/t18-,19-;/m0./s1
InChIKeyIPLJIWAMHYREPJ-HLRBRJAUSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride (CID 70002673) is 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride is Cl.FC1(F)C2=CC3=C(C=CCC3)[C@H](N3CCNCC3)C3=CC=CC[C@]321.
What is the InChIKey of 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride?
The InChIKey is IPLJIWAMHYREPJ-HLRBRJAUSA-N. The full InChI is InChI=1S/C20H22F2N2.ClH/c21-20(22)17-13-14-5-1-2-6-15(14)18(24-11-9-23-10-12-24)16-7-3-4-8-19(16,17)20;/h2-4,6-7,13,18,23H,1,5,8-12H2;1H/t18-,19-;/m0./s1.
What are the key properties of 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride?
1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride has a molecular weight of 364.87 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,11S)-2,2-difluoro-11-tetracyclo[10.4.0.01,3.05,10]hexadeca-3,5(10),8,12,14-pentaenyl]piperazine;hydrochloride is sourced from PubChem (CID 70002673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).