19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine

C19H17BrN2 — CID 57179239

IUPAC19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine
SMILES[H]/N=C1\CC(Br)=CC23CC=CC=C2CN=c2ccccc2=C3C1
InChIInChI=1S/C19H17BrN2/c20-14-9-15(21)10-17-16-6-1-2-7-18(16)22-12-13-5-3-4-8-19(13,17)11-14/h1-7,11,21H,8-10,12H2/b21-15+
InChIKeyOYTHJLLUZMHFHD-RCCKNPSSSA-N
MW353.26 g/mol
LogP3.44
Rot. Bonds

About 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine

19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine (PubChem CID 57179239) has the molecular formula C19H17BrN2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine.

Molecular Properties

Compound Name19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine
PubChem CID57179239
Molecular FormulaC19H17BrN2
Molecular Weight353.26 g/mol
Exact Mass352.06
IUPAC Name19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine
SMILES[H]/N=C1\CC(Br)=CC23CC=CC=C2CN=c2ccccc2=C3C1
InChIInChI=1S/C19H17BrN2/c20-14-9-15(21)10-17-16-6-1-2-7-18(16)22-12-13-5-3-4-8-19(13,17)11-14/h1-7,11,21H,8-10,12H2/b21-15+
InChIKeyOYTHJLLUZMHFHD-RCCKNPSSSA-N
XLogP3.44
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine?
The IUPAC name of 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine (CID 57179239) is 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine.
What is the SMILES notation for 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine?
The canonical SMILES for 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine is [H]/N=C1\CC(Br)=CC23CC=CC=C2CN=c2ccccc2=C3C1.
What is the InChIKey of 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine?
The InChIKey is OYTHJLLUZMHFHD-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H17BrN2/c20-14-9-15(21)10-17-16-6-1-2-7-18(16)22-12-13-5-3-4-8-19(13,17)11-14/h1-7,11,21H,8-10,12H2/b21-15+.
What are the key properties of 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine?
19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine has a molecular weight of 353.26 g/mol, XLogP of 3.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-8-azatetracyclo[13.5.0.01,6.09,14]icosa-3,5,8,10,12,14,19-heptaen-17-imine is sourced from PubChem (CID 57179239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).