(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C22H18N2O5S — CID 24745527

IUPAC(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCS(=O)c1ccc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1
InChIInChI=1S/C22H18N2O5S/c1-30(27)13-9-7-11(8-10-13)17-16-18-14-15(19(28-18)20(16)29-23-17)22(26)24(21(14)25)12-5-3-2-4-6-12/h2-10,14-16,18-20H,1H3/t14-,15+,16-,18-,19+,20-,30?/m1/s1
InChIKeyLQPGTTLZAGIVES-SZTOERBPSA-N
MW422.46 g/mol
LogP1.73
Rot. Bonds3

About (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 24745527) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID24745527
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCS(=O)c1ccc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1
InChIInChI=1S/C22H18N2O5S/c1-30(27)13-9-7-11(8-10-13)17-16-18-14-15(19(28-18)20(16)29-23-17)22(26)24(21(14)25)12-5-3-2-4-6-12/h2-10,14-16,18-20H,1H3/t14-,15+,16-,18-,19+,20-,30?/m1/s1
InChIKeyLQPGTTLZAGIVES-SZTOERBPSA-N
XLogP1.73
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,12S)-5,10-bis(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 16680113
(1S,2R,6R,7S,8R,12S)-10-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 16680193
(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808186
4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
disodium;[4-[5-(4-methoxyphenyl)-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]phenyl] phosphate
CID 46840288
(1S,2R,6S,7R,8R,12S)-5-(4-chlorophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98072911
(1S,2S,6S,7S,8S,12R)-10-(4-acetylphenyl)-5-(2-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808160
4-[(1R,2R,6S,7S,8R,12S)-10-methyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
CID 124736524
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(1S,2R,6S,7S,8S,12S)-5-(4-nitrophenyl)-10-phenyl-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898717
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
4-[(1R,2S,6R,7S,8S,12S)-10-ethyl-9,11-dioxo-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-5-yl]benzonitrile
CID 98443894

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 24745527) is (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is CS(=O)c1ccc(C2=NO[C@H]3[C@H]4O[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1.
What is the InChIKey of (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is LQPGTTLZAGIVES-SZTOERBPSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-30(27)13-9-7-11(8-10-13)17-16-18-14-15(19(28-18)20(16)29-23-17)22(26)24(21(14)25)12-5-3-2-4-6-12/h2-10,14-16,18-20H,1H3/t14-,15+,16-,18-,19+,20-,30?/m1/s1.
What are the key properties of (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 422.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8R,12S)-5-(4-methylsulfinylphenyl)-10-phenyl-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 24745527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).