(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

C14H13NO5 — CID 98394538

IUPAC(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@H]2OC[C@H]3O2)cc1
InChIInChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10+,13-,14+/m1/s1
InChIKeyLEMKRLXDXXQHNC-QOBDMFJFSA-N
MW275.26 g/mol
LogP0.74
Rot. Bonds2

About (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one

(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (PubChem CID 98394538) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.

Molecular Properties

Compound Name(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
PubChem CID98394538
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
SMILESCOc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@H]2OC[C@H]3O2)cc1
InChIInChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10+,13-,14+/m1/s1
InChIKeyLEMKRLXDXXQHNC-QOBDMFJFSA-N
XLogP0.74
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one with MolForge

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Related Compounds

(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98044303
(1R,2S,6R,8S)-5-(4-chlorophenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 124770978
N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]ethanethioamide
CID 98077428
N-[(E)-[(1R,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]thiophene-3-carboxamide
CID 11921543
5-fluoro-N-[(E)-[(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-ylidene]amino]-1H-indole-2-carboxamide
CID 98077430
(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
(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127040133
methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
(4R,5S)-3-(4-methoxyphenyl)-5-methyl-4-phenyl-4,5-dihydro-1,2-oxazole
CID 71398426
3-(2,6-dimethylphenyl)-7-(4-methoxyphenyl)-5-methyl-3a,7a-dihydro-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 5304279
(1S,2R,6S,7S,8S,12S)-10-(2,6-dimethylphenyl)-5-(4-methoxyphenyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 11898709
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The IUPAC name of (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one (CID 98394538) is (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one.
What is the SMILES notation for (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The canonical SMILES for (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is COc1ccc(C2=NO[C@H]3[C@@H]2C(=O)[C@H]2OC[C@H]3O2)cc1.
What is the InChIKey of (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
The InChIKey is LEMKRLXDXXQHNC-QOBDMFJFSA-N. The full InChI is InChI=1S/C14H13NO5/c1-17-8-4-2-7(3-5-8)11-10-12(16)14-18-6-9(19-14)13(10)20-15-11/h2-5,9-10,13-14H,6H2,1H3/t9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one?
(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one has a molecular weight of 275.26 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one is sourced from PubChem (CID 98394538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).