13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C14H15BrN2 — CID 84643840

IUPAC13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESBrc1ccc2c3c4n(c2c1)CCNC4CCC3
InChIInChI=1S/C14H15BrN2/c15-9-4-5-10-11-2-1-3-12-14(11)17(7-6-16-12)13(10)8-9/h4-5,8,12,16H,1-3,6-7H2
InChIKeyUSHBWSXYSVDRMP-UHFFFAOYSA-N
MW291.19 g/mol
LogP3.38
Rot. Bonds

About 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 84643840) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID84643840
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESBrc1ccc2c3c4n(c2c1)CCNC4CCC3
InChIInChI=1S/C14H15BrN2/c15-9-4-5-10-11-2-1-3-12-14(11)17(7-6-16-12)13(10)8-9/h4-5,8,12,16H,1-3,6-7H2
InChIKeyUSHBWSXYSVDRMP-UHFFFAOYSA-N
XLogP3.38
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5R)-12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 755461
(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 3137842
7-bromo-9-methyl-1,2,3,4-tetrahydrocarbazol-1-amine
CID 84642534
12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
CID 44656576
(12R)-5-methyl-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2(7),3,5,9(16)-tetraen-8-one
CID 6928002
9-bromo-11-methyl-1,2,3,5,6,11b-hexahydroindolizino[8,7-b]indole
CID 58092314
2,2,3,3-tetradeuterio-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 76974203
5-bromo-1-methyl-3-pyrrolidin-2-ylindole
CID 82667567
(2R)-2-(2,5-dibromophenyl)pyrrolidine
CID 131190573
(2S)-2-(2,4-dibromophenyl)pyrrolidine
CID 130706941

Frequently Asked Questions

What is the IUPAC name of 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 84643840) is 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is Brc1ccc2c3c4n(c2c1)CCNC4CCC3.
What is the InChIKey of 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is USHBWSXYSVDRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c15-9-4-5-10-11-2-1-3-12-14(11)17(7-6-16-12)13(10)8-9/h4-5,8,12,16H,1-3,6-7H2.
What are the key properties of 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 291.19 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 84643840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).