14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene

C16H19BrN2 — CID 57222459

IUPAC14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
SMILESCC1=NC(C)C2CC3=C4C(=NC3)CC(Br)CC4=C2C1
InChIInChI=1S/C16H19BrN2/c1-8-3-13-12(9(2)19-8)4-10-7-18-15-6-11(17)5-14(13)16(10)15/h9,11-12H,3-7H2,1-2H3
InChIKeyZBCHKZJQVUHUNP-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.86
Rot. Bonds

About 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene

14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene (PubChem CID 57222459) has the molecular formula C16H19BrN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene.

Molecular Properties

Compound Name14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
PubChem CID57222459
Molecular FormulaC16H19BrN2
Molecular Weight319.25 g/mol
Exact Mass318.07
IUPAC Name14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
SMILESCC1=NC(C)C2CC3=C4C(=NC3)CC(Br)CC4=C2C1
InChIInChI=1S/C16H19BrN2/c1-8-3-13-12(9(2)19-8)4-10-7-18-15-6-11(17)5-14(13)16(10)15/h9,11-12H,3-7H2,1-2H3
InChIKeyZBCHKZJQVUHUNP-UHFFFAOYSA-N
XLogP3.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.86
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

14-Bromo-4,5-dimethyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),11-triene
CID 54010715
6-(Cyclopropylmethyl)-4-ethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56615159
6-Hexyl-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56620460
4-Ethyl-6-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56621587
4,6-Dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,5,9(16),11-tetraene
CID 56625147
4-Methyl-6-propyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56631573
4-Methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56633163
4-Methyl-6-(3-methylbut-1-enyl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 56635976
6-(Cyclopropylmethyl)-4-methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57017526
4-Methyl-6-(3-methylbut-1-en-2-yl)-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57066628
4-Ethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57096337
4-Methyl-6-propan-2-yl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene
CID 57140398

Frequently Asked Questions

What is the IUPAC name of 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene?
The IUPAC name of 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene (CID 57222459) is 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene.
What is the SMILES notation for 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene?
The canonical SMILES for 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene is CC1=NC(C)C2CC3=C4C(=NC3)CC(Br)CC4=C2C1.
What is the InChIKey of 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene?
The InChIKey is ZBCHKZJQVUHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2/c1-8-3-13-12(9(2)19-8)4-10-7-18-15-6-11(17)5-14(13)16(10)15/h9,11-12H,3-7H2,1-2H3.
What are the key properties of 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene?
14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene has a molecular weight of 319.25 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-4,6-dimethyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,4,9(16),11-tetraene is sourced from PubChem (CID 57222459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).