(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

C19H14Br2N4O4 — CID 98188981

IUPAC(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc(Br)c1)NC(=O)N[C@@H]2c1cccc(Br)c1
InChIInChI=1S/C19H14Br2N4O4/c20-11-5-1-3-9(7-11)13-19(15(26)24-18(29)25-16(19)27)14(23-17(28)22-13)10-4-2-6-12(21)8-10/h1-8,13-14H,(H2,22,23,28)(H2,24,25,26,27,29)/t13-,14-/m1/s1
InChIKeyLVDFAVXZLSJTDL-ZIAGYGMSSA-N
MW522.15 g/mol
LogP2.66
Rot. Bonds2

About (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone

(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (PubChem CID 98188981) has the molecular formula C19H14Br2N4O4 and a molecular weight of 522.15 g/mol. Its IUPAC name is (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.

Molecular Properties

Compound Name(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
PubChem CID98188981
Molecular FormulaC19H14Br2N4O4
Molecular Weight522.15 g/mol
Exact Mass519.94
IUPAC Name(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc(Br)c1)NC(=O)N[C@@H]2c1cccc(Br)c1
InChIInChI=1S/C19H14Br2N4O4/c20-11-5-1-3-9(7-11)13-19(15(26)24-18(29)25-16(19)27)14(23-17(28)22-13)10-4-2-6-12(21)8-10/h1-8,13-14H,(H2,22,23,28)(H2,24,25,26,27,29)/t13-,14-/m1/s1
InChIKeyLVDFAVXZLSJTDL-ZIAGYGMSSA-N
XLogP2.66
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.15
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The IUPAC name of (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone (CID 98188981) is (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone.
What is the SMILES notation for (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The canonical SMILES for (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is O=C1NC(=O)C2(C(=O)N1)[C@@H](c1cccc(Br)c1)NC(=O)N[C@@H]2c1cccc(Br)c1.
What is the InChIKey of (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
The InChIKey is LVDFAVXZLSJTDL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H14Br2N4O4/c20-11-5-1-3-9(7-11)13-19(15(26)24-18(29)25-16(19)27)14(23-17(28)22-13)10-4-2-6-12(21)8-10/h1-8,13-14H,(H2,22,23,28)(H2,24,25,26,27,29)/t13-,14-/m1/s1.
What are the key properties of (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone?
(7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone has a molecular weight of 522.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11R)-7,11-bis(3-bromophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone is sourced from PubChem (CID 98188981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).