8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C24H18BrN3O3 — CID 22244339

IUPAC8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3C(=O)c3cccc(Br)c3)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C24H18BrN3O3/c25-16-8-3-7-15(11-16)22(29)26-13-17-12-20(26)21-23(30)28(24(31)27(17)21)19-10-4-6-14-5-1-2-9-18(14)19/h1-11,17,20-21H,12-13H2
InChIKeyDKODUHFXZXGOIU-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.04
Rot. Bonds2

About 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 22244339) has the molecular formula C24H18BrN3O3 and a molecular weight of 476.33 g/mol. Its IUPAC name is 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID22244339
Molecular FormulaC24H18BrN3O3
Molecular Weight476.33 g/mol
Exact Mass475.05
IUPAC Name8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC(CN3C(=O)c3cccc(Br)c3)N2C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C24H18BrN3O3/c25-16-8-3-7-15(11-16)22(29)26-13-17-12-20(26)21-23(30)28(24(31)27(17)21)19-10-4-6-14-5-1-2-9-18(14)19/h1-11,17,20-21H,12-13H2
InChIKeyDKODUHFXZXGOIU-UHFFFAOYSA-N
XLogP4.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-4-naphthalen-1-yl-8-propanoyl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71058714
(1S,6S,7S)-8-(3,3-dimethylbutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69307831
(1R,6S)-8-(2,2,3,3,4,4,4-heptafluorobutanoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 89226656
4-[(1S,6S,7S)-8-(3-bromobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
CID 23599121
4-naphthalen-1-yl-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23599202
(4-methoxyphenyl) 4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 23599362
(1R,6S)-N-(3-chloro-5-methylphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 71058802
(1R,6R)-N-(3,5-dimethoxyphenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 58595627
(1R,6S)-8-[2-(3,4-dimethoxyphenyl)acetyl]-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71051620
(1R,6R)-N-(1,3-benzodioxol-5-yl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
CID 58595524
N-(4-methyl-3-nitrophenyl)-4-naphthalen-1-yl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carboxamide
CID 22244344
4-[(1S,7S)-8-[4-fluoro-3-(trifluoromethyl)benzoyl]-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]naphthalene-1-carbonitrile
CID 70022696

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 22244339) is 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC(CN3C(=O)c3cccc(Br)c3)N2C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DKODUHFXZXGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O3/c25-16-8-3-7-15(11-16)22(29)26-13-17-12-20(26)21-23(30)28(24(31)27(17)21)19-10-4-6-14-5-1-2-9-18(14)19/h1-11,17,20-21H,12-13H2.
What are the key properties of 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?
8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 476.33 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromobenzoyl)-4-naphthalen-1-yl-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 22244339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).