(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione

C16H15NO3 — CID 102434281

IUPAC(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1O[C@H]2C2CCC21
InChIInChI=1S/C16H15NO3/c18-15-11-12(14-10-7-6-9(10)13(11)20-14)16(19)17(15)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9?,10?,11-,12+,13+,14-
InChIKeyUSHWJJJSNFZFCV-RGPJTXMSSA-N
MW269.30 g/mol
LogP1.60
Rot. Bonds1

About (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione

(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione (PubChem CID 102434281) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
PubChem CID102434281
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1O[C@H]2C2CCC21
InChIInChI=1S/C16H15NO3/c18-15-11-12(14-10-7-6-9(10)13(11)20-14)16(19)17(15)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9?,10?,11-,12+,13+,14-
InChIKeyUSHWJJJSNFZFCV-RGPJTXMSSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
(1R,2R,6S,7R,8R,11R)-4-phenyl-4-azatetracyclo[5.4.2.02,6.08,11]tridec-9-ene-3,5-dione
CID 98518522
(1S,7S,8R,12S)-5,10-diphenyl-3-oxa-5,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane-4,9,11-trione
CID 101229388
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1S,7S)-10-methyl-4-phenylspiro[13-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridecane-9,2'-indene]-1',3,3',5-tetrone
CID 135020330
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(1R,2S,6R,7R,8S,10S)-4-phenyl-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98119781
(1S,2S,6R)-4-phenyl-7-oxa-4,8-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102056557
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(1R,10S,11R,15S)-13-phenyl-13-azatetracyclo[8.5.0.02,7.011,15]pentadeca-2,4,6-triene-12,14-dione
CID 164667716
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione (CID 102434281) is (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1O[C@H]2C2CCC21.
What is the InChIKey of (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione?
The InChIKey is USHWJJJSNFZFCV-RGPJTXMSSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-11-12(14-10-7-6-9(10)13(11)20-14)16(19)17(15)8-4-2-1-3-5-8/h1-5,9-14H,6-7H2/t9?,10?,11-,12+,13+,14-.
What are the key properties of (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione?
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione has a molecular weight of 269.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione is sourced from PubChem (CID 102434281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).