1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H18BrNO3 — CID 2912424

IUPAC1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc(Br)c3)C(=O)C12
InChIInChI=1S/C26H18BrNO3/c1-14(29)26-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)26)22-23(26)25(31)28(24(22)30)16-8-6-7-15(27)13-16/h2-13,21-23H,1H3
InChIKeyJGBPLHTYGSSWNI-UHFFFAOYSA-N
MW472.34 g/mol
LogP4.59
Rot. Bonds2

About 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2912424) has the molecular formula C26H18BrNO3 and a molecular weight of 472.34 g/mol. Its IUPAC name is 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2912424
Molecular FormulaC26H18BrNO3
Molecular Weight472.34 g/mol
Exact Mass471.05
IUPAC Name1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc(Br)c3)C(=O)C12
InChIInChI=1S/C26H18BrNO3/c1-14(29)26-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)26)22-23(26)25(31)28(24(22)30)16-8-6-7-15(27)13-16/h2-13,21-23H,1H3
InChIKeyJGBPLHTYGSSWNI-UHFFFAOYSA-N
XLogP4.59
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

1-acetyl-17-(3-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2899818
3-[(15S,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoic acid
CID 1037249
(15R,19S)-17-(3-bromophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98425714
ethyl 3-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1239068
(15S,19R)-1-acetyl-17-(4-acetylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1336949
(15S,19S)-1-acetyl-17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1380488
(15S,19R)-17-(3-bromophenyl)-1-nitro-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126377884
(15S,19S)-17-(3-bromophenyl)-1-(dimethoxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1040827
(15S,19S)-1-acetyl-17-(4-methyl-3-nitrophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1349972
4-[(15R,19S)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile
CID 1276042
4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile
CID 1276045
(19R)-16,18-dioxo-17-phenyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 131841652

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2912424) is 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)N(c3cccc(Br)c3)C(=O)C12.
What is the InChIKey of 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JGBPLHTYGSSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrNO3/c1-14(29)26-19-11-4-2-9-17(19)21(18-10-3-5-12-20(18)26)22-23(26)25(31)28(24(22)30)16-8-6-7-15(27)13-16/h2-13,21-23H,1H3.
What are the key properties of 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 472.34 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-17-(3-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2912424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).