(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H19Br2NO3 — CID 23306708

IUPAC(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H19Br2NO3/c26-22-18-12-19(23(22)27)21-20(18)24(29)28(25(21)30)15-6-9-16(10-7-15)31-17-8-5-13-3-1-2-4-14(13)11-17/h1-11,18-23H,12H2/t18-,19+,20-,21-,22+,23-/m0/s1
InChIKeyHRYPILXPBHYOQT-UKIFCOJHSA-N
MW541.24 g/mol
LogP5.91
Rot. Bonds3

About (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 23306708) has the molecular formula C25H19Br2NO3 and a molecular weight of 541.24 g/mol. Its IUPAC name is (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID23306708
Molecular FormulaC25H19Br2NO3
Molecular Weight541.24 g/mol
Exact Mass538.97
IUPAC Name(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@H]2[C@@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C25H19Br2NO3/c26-22-18-12-19(23(22)27)21-20(18)24(29)28(25(21)30)15-6-9-16(10-7-15)31-17-8-5-13-3-1-2-4-14(13)11-17/h1-11,18-23H,12H2/t18-,19+,20-,21-,22+,23-/m0/s1
InChIKeyHRYPILXPBHYOQT-UKIFCOJHSA-N
XLogP5.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1R,2S,6S,7S,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7007541
(1R,2R,6R,7R,8S,10S)-4-(4-naphthalen-2-yloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98126992
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045
(1S,2R,6R,7R,8R,9S)-8,9-dibromo-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6567237
(1R,2S,6R,7S,8S,9R)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871625
(1R,2R,6S,7S,8R,9S)-8,9-dibromo-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18390406
(1R,2R,6S,7R,8R,9S)-8,9-dibromo-4-[4-[4-(2-phenylpropan-2-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124714168
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-naphthalen-2-yloxyphenyl)propanamide
CID 3458238
[4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
CID 98120908
[4-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
CID 98120910
[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzenesulfonate
CID 124765913
(1R,2S,6S,7R,8S,9R)-8,9-dibromo-4-(4-bromophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98210816

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 23306708) is (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HRYPILXPBHYOQT-UKIFCOJHSA-N. The full InChI is InChI=1S/C25H19Br2NO3/c26-22-18-12-19(23(22)27)21-20(18)24(29)28(25(21)30)15-6-9-16(10-7-15)31-17-8-5-13-3-1-2-4-14(13)11-17/h1-11,18-23H,12H2/t18-,19+,20-,21-,22+,23-/m0/s1.
What are the key properties of (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 541.24 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 23306708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).