2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone

C28H30BrN3O3 — CID 133074180

IUPAC2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
InChIInChI=1S/C28H30BrN3O3/c29-24-8-9-25-23(17-24)19-32(28(33)16-22-7-10-26-27(15-22)35-20-34-26)14-13-31(12-4-11-30-25)18-21-5-2-1-3-6-21/h1-3,5-10,15,17,30H,4,11-14,16,18-20H2
InChIKeyYYDFTWCWHXAYTA-UHFFFAOYSA-N
MW536.47 g/mol
LogP5.07
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone (PubChem CID 133074180) has the molecular formula C28H30BrN3O3 and a molecular weight of 536.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone
PubChem CID133074180
Molecular FormulaC28H30BrN3O3
Molecular Weight536.47 g/mol
Exact Mass535.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
InChIInChI=1S/C28H30BrN3O3/c29-24-8-9-25-23(17-24)19-32(28(33)16-22-7-10-26-27(15-22)35-20-34-26)14-13-31(12-4-11-30-25)18-21-5-2-1-3-6-21/h1-3,5-10,15,17,30H,4,11-14,16,18-20H2
InChIKeyYYDFTWCWHXAYTA-UHFFFAOYSA-N
XLogP5.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone with MolForge

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Related Compounds

1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone
CID 133074121
1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one
CID 110063851
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone
CID 110066546
1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one
CID 110063842
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone
CID 110066549
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110063827
3-(1,3-benzodioxol-5-yl)-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one
CID 30469965
2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone
CID 110063837
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-bromophenyl)prop-2-en-1-one
CID 1237612

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone (CID 133074180) is 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone?
The InChIKey is YYDFTWCWHXAYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O3/c29-24-8-9-25-23(17-24)19-32(28(33)16-22-7-10-26-27(15-22)35-20-34-26)14-13-31(12-4-11-30-25)18-21-5-2-1-3-6-21/h1-3,5-10,15,17,30H,4,11-14,16,18-20H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone has a molecular weight of 536.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone is sourced from PubChem (CID 133074180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).