(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

C18H15BrN2O2 — CID 68888725

IUPAC(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC[C@H](C3)N2C(=O)N1c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H15BrN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11-,16?/m1/s1
InChIKeyNNQHBUXTDOASGT-NOEPWBJOSA-N
MW371.23 g/mol
LogP3.92
Rot. Bonds1

About (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione

(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68888725) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68888725
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1C2C3CC[C@H](C3)N2C(=O)N1c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H15BrN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11-,16?/m1/s1
InChIKeyNNQHBUXTDOASGT-NOEPWBJOSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 68888725) is (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1C2C3CC[C@H](C3)N2C(=O)N1c1ccc(Br)c2ccccc12.
What is the InChIKey of (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is NNQHBUXTDOASGT-NOEPWBJOSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c19-14-7-8-15(13-4-2-1-3-12(13)14)21-17(22)16-10-5-6-11(9-10)20(16)18(21)23/h1-4,7-8,10-11,16H,5-6,9H2/t10?,11-,16?/m1/s1.
What are the key properties of (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 371.23 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-(4-bromonaphthalen-1-yl)-2,4-diazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68888725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).