8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C24H24N2O3 — CID 123763165

IUPAC8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCC(=O)c1cccc(CCCC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)c1
InChIInChI=1S/C24H24N2O3/c1-16(27)18-7-2-5-17(13-18)6-3-8-23(28)20-10-9-19-14-22-24(29)25-11-4-12-26(22)21(19)15-20/h2,5,7,9-10,13-15H,3-4,6,8,11-12H2,1H3,(H,25,29)
InChIKeyVLVONGBTOMGTKE-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.18
Rot. Bonds6

About 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 123763165) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID123763165
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCC(=O)c1cccc(CCCC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)c1
InChIInChI=1S/C24H24N2O3/c1-16(27)18-7-2-5-17(13-18)6-3-8-23(28)20-10-9-19-14-22-24(29)25-11-4-12-26(22)21(19)15-20/h2,5,7,9-10,13-15H,3-4,6,8,11-12H2,1H3,(H,25,29)
InChIKeyVLVONGBTOMGTKE-UHFFFAOYSA-N
XLogP4.18
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one with MolForge

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Related Compounds

7-acetyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 144714898
1-oxo-N-(pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57402840
2-[2-oxo-2-(1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-8-yl)ethyl]benzamide;1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxylic acid
CID 158158902
8-[2-(3-ethylimidazo[4,5-b]pyridin-2-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 161324832
8-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 157327929
8-[2-(5-cyclopropyl-1,2-oxazol-3-yl)acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 162078419
5-(3-acetylphenyl)pentan-2-one
CID 11052734
8-[2-[1-[(1-methylpiperidin-4-yl)methyl]benzimidazol-2-yl]acetyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 146828661
1-oxo-N-quinolin-3-yl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
CID 57397732
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
1-(3-propylphenyl)heptan-1-one
CID 115812204
1-[3-(dimethylamino)phenyl]-4-phenylbutan-1-one
CID 105093194

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 123763165) is 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is CC(=O)c1cccc(CCCC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)c1.
What is the InChIKey of 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is VLVONGBTOMGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-16(27)18-7-2-5-17(13-18)6-3-8-23(28)20-10-9-19-14-22-24(29)25-11-4-12-26(22)21(19)15-20/h2,5,7,9-10,13-15H,3-4,6,8,11-12H2,1H3,(H,25,29).
What are the key properties of 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 388.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3-acetylphenyl)butanoyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 123763165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).