14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene

C16H21BrN2 — CID 54010715

IUPAC14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
SMILESCC1CC2=C(CN1C)C1=C3C(=NCC3C2)CC(Br)C1
InChIInChI=1S/C16H21BrN2/c1-9-3-10-4-11-7-18-15-6-12(17)5-13(16(11)15)14(10)8-19(9)2/h9,11-12H,3-8H2,1-2H3
InChIKeyKSDIWKZYRFMXAX-UHFFFAOYSA-N
MW321.26 g/mol
LogP3.34
Rot. Bonds

About 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene

14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene (PubChem CID 54010715) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene.

Molecular Properties

Compound Name14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
PubChem CID54010715
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
SMILESCC1CC2=C(CN1C)C1=C3C(=NCC3C2)CC(Br)C1
InChIInChI=1S/C16H21BrN2/c1-9-3-10-4-11-7-18-15-6-12(17)5-13(16(11)15)14(10)8-19(9)2/h9,11-12H,3-8H2,1-2H3
InChIKeyKSDIWKZYRFMXAX-UHFFFAOYSA-N
XLogP3.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-prop-2-enyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 53778331
4,5-Dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 53899128
5-Cyclopropyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 53917171
4-Methyl-5-propyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54176352
4-Methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54208723
4-Methyl-5-propan-2-yl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54286019
5-Hexyl-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54325839
5-(Cyclopropylmethyl)-4-methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54491793
4-Methyl-5-(3-methylbut-1-en-2-yl)-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 56631795
14-Bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57222459
14-Bromo-6-(cyclopropylmethyl)-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57297537

Frequently Asked Questions

What is the IUPAC name of 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The IUPAC name of 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene (CID 54010715) is 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene.
What is the SMILES notation for 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The canonical SMILES for 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene is CC1CC2=C(CN1C)C1=C3C(=NCC3C2)CC(Br)C1.
What is the InChIKey of 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
The InChIKey is KSDIWKZYRFMXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-9-3-10-4-11-7-18-15-6-12(17)5-13(16(11)15)14(10)8-19(9)2/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene?
14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene has a molecular weight of 321.26 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene is sourced from PubChem (CID 54010715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).