10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

C20H19ClN2 — CID 102200847

IUPAC10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESC=CC1CN(Cc2ccccc2)Cc2ccc(Cl)c3[nH]cc1c23
InChIInChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-16-8-9-18(21)20-19(16)17(15)10-22-20/h2-10,15,22H,1,11-13H2
InChIKeyUWPKAICQCRDJET-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.11
Rot. Bonds3

About 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (PubChem CID 102200847) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.

Molecular Properties

Compound Name10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
PubChem CID102200847
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESC=CC1CN(Cc2ccccc2)Cc2ccc(Cl)c3[nH]cc1c23
InChIInChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-16-8-9-18(21)20-19(16)17(15)10-22-20/h2-10,15,22H,1,11-13H2
InChIKeyUWPKAICQCRDJET-UHFFFAOYSA-N
XLogP5.11
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The IUPAC name of 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (CID 102200847) is 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.
What is the SMILES notation for 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The canonical SMILES for 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is C=CC1CN(Cc2ccccc2)Cc2ccc(Cl)c3[nH]cc1c23.
What is the InChIKey of 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The InChIKey is UWPKAICQCRDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-2-15-12-23(11-14-6-4-3-5-7-14)13-16-8-9-18(21)20-19(16)17(15)10-22-20/h2-10,15,22H,1,11-13H2.
What are the key properties of 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene has a molecular weight of 322.84 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-5-chloro-12-ethenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is sourced from PubChem (CID 102200847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).