(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione

C21H18Cl2N2O4 — CID 40857952

IUPAC(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1Cl)CC(O)C[C@@H]2c1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O4/c22-16-7-3-1-5-12(16)14-9-11(26)10-15(13-6-2-4-8-17(13)23)21(14)18(27)24-20(29)25-19(21)28/h1-8,11,14-15,26H,9-10H2,(H2,24,25,27,28,29)/t14-,15-/m1/s1
InChIKeyIXMSRPLKPNKWJO-HUUCEWRRSA-N
MW433.29 g/mol
LogP3.37
Rot. Bonds2

About (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione

(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione (PubChem CID 40857952) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione.

Molecular Properties

Compound Name(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione
PubChem CID40857952
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione
SMILESO=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1Cl)CC(O)C[C@@H]2c1ccccc1Cl
InChIInChI=1S/C21H18Cl2N2O4/c22-16-7-3-1-5-12(16)14-9-11(26)10-15(13-6-2-4-8-17(13)23)21(14)18(27)24-20(29)25-19(21)28/h1-8,11,14-15,26H,9-10H2,(H2,24,25,27,28,29)/t14-,15-/m1/s1
InChIKeyIXMSRPLKPNKWJO-HUUCEWRRSA-N
XLogP3.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7R,11R)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione
CID 40884873
5-(2-chlorophenyl)pyrrolidin-3-ol;hydrochloride
CID 115039948
11-(4-chlorophenyl)-7-phenyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 11741483
(5R)-2-(2-chlorophenyl)-5-hydroxycyclohexan-1-one
CID 145410671
(4S)-5-benzoyl-4-(2-chlorophenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7798146
(2S)-2-(2-chlorophenyl)cyclobutan-1-one
CID 95240660
7-(2-chlorophenyl)bicyclo[2.2.1]heptane
CID 10262419
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
(7S,11S)-7,11-bis(2-fluorophenyl)-2,4,8,10-tetrazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 9003891
(2S)-2-(2-chlorophenyl)oxirane
CID 12561900
3-chloro-4-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 106694974
1-(2-bromo-2-fluorocyclopropyl)-2-chlorobenzene
CID 142772570

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The IUPAC name of (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione (CID 40857952) is (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione.
What is the SMILES notation for (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The canonical SMILES for (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione is O=C1NC(=O)C2(C(=O)N1)[C@@H](c1ccccc1Cl)CC(O)C[C@@H]2c1ccccc1Cl.
What is the InChIKey of (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
The InChIKey is IXMSRPLKPNKWJO-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c22-16-7-3-1-5-12(16)14-9-11(26)10-15(13-6-2-4-8-17(13)23)21(14)18(27)24-20(29)25-19(21)28/h1-8,11,14-15,26H,9-10H2,(H2,24,25,27,28,29)/t14-,15-/m1/s1.
What are the key properties of (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione?
(7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione has a molecular weight of 433.29 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7,11-bis(2-chlorophenyl)-9-hydroxy-2,4-diazaspiro[5.5]undecane-1,3,5-trione is sourced from PubChem (CID 40857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).