1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C32H39FN4O3 — CID 133068719

IUPAC1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21
InChIInChI=1S/C32H39FN4O3/c1-25(38)37-17-7-16-35(23-26-12-14-29(33)15-13-26)18-19-36(24-28-8-4-5-11-31(28)37)32(39)27-9-6-10-30(22-27)40-21-20-34(2)3/h4-6,8-15,22H,7,16-21,23-24H2,1-3H3
InChIKeyYOTBJKDLLSXQLM-UHFFFAOYSA-N
MW546.69 g/mol
LogP4.67
Rot. Bonds7

About 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133068719) has the molecular formula C32H39FN4O3 and a molecular weight of 546.69 g/mol. Its IUPAC name is 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133068719
Molecular FormulaC32H39FN4O3
Molecular Weight546.69 g/mol
Exact Mass546.30
IUPAC Name1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21
InChIInChI=1S/C32H39FN4O3/c1-25(38)37-17-7-16-35(23-26-12-14-29(33)15-13-26)18-19-36(24-28-8-4-5-11-31(28)37)32(39)27-9-6-10-30(22-27)40-21-20-34(2)3/h4-6,8-15,22H,7,16-21,23-24H2,1-3H3
InChIKeyYOTBJKDLLSXQLM-UHFFFAOYSA-N
XLogP4.67
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
cyclopropyl-[11-[3-[2-(dimethylamino)ethoxy]benzoyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]methanone
CID 110062693
1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133069910
1-[6-benzyl-13,14-difluoro-9-(3-fluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067467
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1-[6-[(3-methoxyphenyl)methyl]-9-[3-(1H-1,2,4-triazol-5-yl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133080378
(2S)-1-[2-acetyl-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-4-methylsulfanylbutan-1-one
CID 133066161
1-[[3-(2-acetyl-6-benzyl-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 133072117
1-[6-benzyl-9-(3,5-dichlorobenzoyl)-13,14-difluoro-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 110074550
(3-methoxyphenyl)-[9-[(4-methoxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]methanone
CID 110065030
1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074575
5-[2-acetyl-6-[(2-ethoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl]-1,3-diethylbenzimidazol-2-one
CID 133070634

Frequently Asked Questions

What is the IUPAC name of 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133068719) is 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)c2cccc(OCCN(C)C)c2)Cc2ccccc21.
What is the InChIKey of 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is YOTBJKDLLSXQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O3/c1-25(38)37-17-7-16-35(23-26-12-14-29(33)15-13-26)18-19-36(24-28-8-4-5-11-31(28)37)32(39)27-9-6-10-30(22-27)40-21-20-34(2)3/h4-6,8-15,22H,7,16-21,23-24H2,1-3H3.
What are the key properties of 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 546.69 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[3-[2-(dimethylamino)ethoxy]benzoyl]-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133068719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).