1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone

C24H28N2O2 — CID 26394370

IUPAC1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)CC2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C24H28N2O2/c1-18(27)25-13-6-14-26(16-15-25)24(28)17-23-21-9-4-2-7-19(21)11-12-20-8-3-5-10-22(20)23/h2-5,7-10,23H,6,11-17H2,1H3
InChIKeyKEPIZBUUGSRCSE-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone

1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone (PubChem CID 26394370) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
PubChem CID26394370
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
SMILESCC(=O)N1CCCN(C(=O)CC2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C24H28N2O2/c1-18(27)25-13-6-14-26(16-15-25)24(28)17-23-21-9-4-2-7-19(21)11-12-20-8-3-5-10-22(20)23/h2-5,7-10,23H,6,11-17H2,1H3
InChIKeyKEPIZBUUGSRCSE-UHFFFAOYSA-N
XLogP3.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone with MolForge

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Related Compounds

2-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1-pyrrolidin-1-ylethanone
CID 70481101
2-(2,3-dihydro-1H-inden-1-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 138809140
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 125175375
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990769
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-(4-methylphenyl)-1,4-diazepan-1-yl]ethanone
CID 86955627
2-cyclohexyl-1-[4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperazin-1-yl]ethanone
CID 86955748
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 97124240
1-piperidin-1-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)ethanone
CID 82089589
2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55414928
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone?
The IUPAC name of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone (CID 26394370) is 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone.
What is the SMILES notation for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone?
The canonical SMILES for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone is CC(=O)N1CCCN(C(=O)CC2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone?
The InChIKey is KEPIZBUUGSRCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-18(27)25-13-6-14-26(16-15-25)24(28)17-23-21-9-4-2-7-19(21)11-12-20-8-3-5-10-22(20)23/h2-5,7-10,23H,6,11-17H2,1H3.
What are the key properties of 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone?
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone has a molecular weight of 376.50 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone is sourced from PubChem (CID 26394370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).