3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

C18H18BrN3O — CID 91625037

IUPAC3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C18H18BrN3O/c19-15-4-2-1-3-12(15)5-8-18(23)22-13-6-7-17(22)14-10-20-11-21-16(14)9-13/h1-4,10-11,13,17H,5-9H2
InChIKeyPWQILJCAFLDQLO-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.46
Rot. Bonds3

About 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one

3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (PubChem CID 91625037) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
PubChem CID91625037
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
SMILESO=C(CCc1ccccc1Br)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C18H18BrN3O/c19-15-4-2-1-3-12(15)5-8-18(23)22-13-6-7-17(22)14-10-20-11-21-16(14)9-13/h1-4,10-11,13,17H,5-9H2
InChIKeyPWQILJCAFLDQLO-UHFFFAOYSA-N
XLogP3.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-fluorophenoxy)phenyl]-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 91814361
2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
CID 91814380
3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 119103755
1H-indol-3-yl-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 124725170
(1S,9R)-N-(3-bromo-4-cyanophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862515
(5-chlorothiophen-2-yl)-[(1S,9S)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 100717152
3-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)-2H-isoquinolin-1-one
CID 166263086
3-(2-bromophenyl)-1-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 129373865
3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 156610010
3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
CID 131703833
3-(2-bromophenyl)-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)propan-1-one
CID 121190953
N-tert-butyl-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)acetamide
CID 121183373

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one (CID 91625037) is 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is O=C(CCc1ccccc1Br)N1C2CCC1c1cncnc1C2.
What is the InChIKey of 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
The InChIKey is PWQILJCAFLDQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c19-15-4-2-1-3-12(15)5-8-18(23)22-13-6-7-17(22)14-10-20-11-21-16(14)9-13/h1-4,10-11,13,17H,5-9H2.
What are the key properties of 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one?
3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one has a molecular weight of 372.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one is sourced from PubChem (CID 91625037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).