2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene

C17H17BrN2 — CID 84608640

IUPAC2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
SMILESBrc1cccc(N2CCC3CCNc4cccc2c43)c1
InChIInChI=1S/C17H17BrN2/c18-13-3-1-4-14(11-13)20-10-8-12-7-9-19-15-5-2-6-16(20)17(12)15/h1-6,11-12,19H,7-10H2
InChIKeyUPIIXIWSDUGJAH-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.89
Rot. Bonds1

About 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene

2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene (PubChem CID 84608640) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene.

Molecular Properties

Compound Name2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
PubChem CID84608640
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene
SMILESBrc1cccc(N2CCC3CCNc4cccc2c43)c1
InChIInChI=1S/C17H17BrN2/c18-13-3-1-4-14(11-13)20-10-8-12-7-9-19-15-5-2-6-16(20)17(12)15/h1-6,11-12,19H,7-10H2
InChIKeyUPIIXIWSDUGJAH-UHFFFAOYSA-N
XLogP4.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromophenyl)-1,2,3,6-tetrahydro-1,4-benzodiazocin-5-one
CID 117016072
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CID 117006928
4-(3-bromophenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007491
3-(6-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
CID 117031105
3-(7-bromo-3,4-dihydro-2H-quinoxalin-1-yl)-N-methylaniline
CID 117030500
7-(4-bromophenyl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-2-amine
CID 84608646
6-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-1,6-benzodiazocine
CID 117015772
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole
CID 91473343
7-(3-bromophenyl)-1-methyl-2,3,5,6-tetrahydrotriazolo[1,5-d][1,4]benzodiazepine
CID 126563588
(3R)-3-[4-(3-bromophenyl)piperidin-1-yl]pyrrolidin-2-one
CID 100705732
4-(4-bromo-2-methylphenyl)-2,3-dihydro-1H-quinoxaline
CID 117006770

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The IUPAC name of 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene (CID 84608640) is 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene.
What is the SMILES notation for 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The canonical SMILES for 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene is Brc1cccc(N2CCC3CCNc4cccc2c43)c1.
What is the InChIKey of 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
The InChIKey is UPIIXIWSDUGJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c18-13-3-1-4-14(11-13)20-10-8-12-7-9-19-15-5-2-6-16(20)17(12)15/h1-6,11-12,19H,7-10H2.
What are the key properties of 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene?
2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene has a molecular weight of 329.24 g/mol, XLogP of 4.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2,8-diazatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-triene is sourced from PubChem (CID 84608640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).