(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

C23H17ClN2O5 — CID 154808186

IUPAC(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
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H17ClN2O5/c1-10(27)11-4-8-14(9-5-11)26-22(28)15-16(23(26)29)20-21-17(19(15)30-20)18(25-31-21)12-2-6-13(24)7-3-12/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyZHUREWIGNQTMMS-MRUFQTNVSA-N
MW436.85 g/mol
LogP2.85
Rot. Bonds3

About (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

(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 (PubChem CID 154808186) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154808186
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Name(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
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@H]54)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H17ClN2O5/c1-10(27)11-4-8-14(9-5-11)26-22(28)15-16(23(26)29)20-21-17(19(15)30-20)18(25-31-21)12-2-6-13(24)7-3-12/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19+,20-,21-/m0/s1
InChIKeyZHUREWIGNQTMMS-MRUFQTNVSA-N
XLogP2.85
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,2R,6R,7S,8S,12R)-10-(4-acetylphenyl)-5-(4-chlorophenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124828327
(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-(2-chlorophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 154808160
(1R,2S,6R,7S,8R,12S)-10-(4-acetylphenyl)-5-(3-nitrophenyl)-3,13-dioxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 98452572
(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,6S,7S,8R,12S)-10-(4-acetylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 51666082
(1S,2R,6R,7S,8S,12R)-10-(4-chlorophenyl)-5-(4-methylphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124812475
(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
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
(1R,2S,6R,7S,8S,12R)-5-(4-chlorophenyl)-10-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 124816852
(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
(3aR,6aS)-5-(4-acetylphenyl)-3-(2,4-dichlorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7472306

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4O[C@H]([C@H]5ON=C(c6ccc(Cl)cc6)[C@H]54)[C@@H]3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is ZHUREWIGNQTMMS-MRUFQTNVSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-10(27)11-4-8-14(9-5-11)26-22(28)15-16(23(26)29)20-21-17(19(15)30-20)18(25-31-21)12-2-6-13(24)7-3-12/h2-9,15-17,19-21H,1H3/t15-,16+,17-,19+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.85 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154808186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).