(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione

C21H18ClNO4 — CID 137322836

IUPAC(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione
SMILESC[C@H]1C(=O)CC(c2ccc(Cl)cc2)C2(C(=O)NOC2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C21H18ClNO4/c1-12-17(24)11-16(13-7-9-15(22)10-8-13)21(19(25)23-27-20(21)26)18(12)14-5-3-2-4-6-14/h2-10,12,16,18H,11H2,1H3,(H,23,25)/t12-,16?,18-,21?/m0/s1
InChIKeyPOLVNYWOBMMCJM-VZZVUWLESA-N
MW383.83 g/mol
LogP3.39
Rot. Bonds2

About (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione

(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione (PubChem CID 137322836) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione.

Molecular Properties

Compound Name(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione
PubChem CID137322836
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Name(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione
SMILESC[C@H]1C(=O)CC(c2ccc(Cl)cc2)C2(C(=O)NOC2=O)[C@@H]1c1ccccc1
InChIInChI=1S/C21H18ClNO4/c1-12-17(24)11-16(13-7-9-15(22)10-8-13)21(19(25)23-27-20(21)26)18(12)14-5-3-2-4-6-14/h2-10,12,16,18H,11H2,1H3,(H,23,25)/t12-,16?,18-,21?/m0/s1
InChIKeyPOLVNYWOBMMCJM-VZZVUWLESA-N
XLogP3.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-(4-chlorophenyl)-7-phenyl-2,4-diazaspiro[5.5]undecane-1,3,5,9-tetrone
CID 11741483
(6S,7R)-1-amino-10-(4-methoxyphenyl)-7-methyl-6-phenyl-2,3-diazaspiro[4.5]dec-1-ene-4,8-dione
CID 137326957
5',7'-bis(4-chlorophenyl)spiro[1,2-oxazolidine-4,6'-5,7-dihydro-4H-1,2,3-benzoselenadiazole]-3,5-dione
CID 15351479
(10R,13R,14S)-13-hydroxy-10,14-diphenyl-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 102573459
(1S)-2-methyl-1-phenyl-11-oxadispiro[2.1.55.23]dodecane-4,12-dione
CID 137327049
(2R,3S,5R)-2-hydroxy-3,5-diphenylspiro[cyclohexane-4,2'-indene]-1,1',3'-trione
CID 102573460
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
CID 11789026
4-(4-chlorophenyl)-5,5-dimethylthiolan-2-one
CID 171718989
(2R,6S)-2-(4-chlorophenyl)-4-methylidene-6-phenyloxane
CID 24774784
6-(4-chlorophenyl)-3-methyl-2-(4-methylphenyl)piperidin-4-one
CID 10018492
(2R,3S)-5,6,8,9-tetrachloro-3-(4-chlorophenyl)-2-phenyl-1-oxaspiro[3.5]nona-5,8-dien-7-one
CID 100966287
(2S,3R,4'S)-4'-(4-chlorophenyl)-2-phenylspiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 98388068

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione?
The IUPAC name of (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione (CID 137322836) is (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione.
What is the SMILES notation for (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione?
The canonical SMILES for (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione is C[C@H]1C(=O)CC(c2ccc(Cl)cc2)C2(C(=O)NOC2=O)[C@@H]1c1ccccc1.
What is the InChIKey of (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione?
The InChIKey is POLVNYWOBMMCJM-VZZVUWLESA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-12-17(24)11-16(13-7-9-15(22)10-8-13)21(19(25)23-27-20(21)26)18(12)14-5-3-2-4-6-14/h2-10,12,16,18H,11H2,1H3,(H,23,25)/t12-,16?,18-,21?/m0/s1.
What are the key properties of (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione?
(6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione has a molecular weight of 383.83 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-10-(4-chlorophenyl)-7-methyl-6-phenyl-2-oxa-3-azaspiro[4.5]decane-1,4,8-trione is sourced from PubChem (CID 137322836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).