(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

C18H15NO5 — CID 91076925

IUPAC(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1OCc2ccc(-n3c(O)c4c(c3O)[C@@H]3CC[C@H]4CC3=O)cc21
InChIInChI=1S/C18H15NO5/c20-13-5-8-2-4-11(13)15-14(8)16(21)19(17(15)22)10-3-1-9-7-24-18(23)12(9)6-10/h1,3,6,8,11,21-22H,2,4-5,7H2/t8-,11+/m0/s1
InChIKeyKROFXCKKMAVDGK-GZMMTYOYSA-N
MW325.32 g/mol
LogP2.49
Rot. Bonds1

About (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one

(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (PubChem CID 91076925) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.

Molecular Properties

Compound Name(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
PubChem CID91076925
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one
SMILESO=C1OCc2ccc(-n3c(O)c4c(c3O)[C@@H]3CC[C@H]4CC3=O)cc21
InChIInChI=1S/C18H15NO5/c20-13-5-8-2-4-11(13)15-14(8)16(21)19(17(15)22)10-3-1-9-7-24-18(23)12(9)6-10/h1,3,6,8,11,21-22H,2,4-5,7H2/t8-,11+/m0/s1
InChIKeyKROFXCKKMAVDGK-GZMMTYOYSA-N
XLogP2.49
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The IUPAC name of (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one (CID 91076925) is (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one.
What is the SMILES notation for (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The canonical SMILES for (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is O=C1OCc2ccc(-n3c(O)c4c(c3O)[C@@H]3CC[C@H]4CC3=O)cc21.
What is the InChIKey of (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
The InChIKey is KROFXCKKMAVDGK-GZMMTYOYSA-N. The full InChI is InChI=1S/C18H15NO5/c20-13-5-8-2-4-11(13)15-14(8)16(21)19(17(15)22)10-3-1-9-7-24-18(23)12(9)6-10/h1,3,6,8,11,21-22H,2,4-5,7H2/t8-,11+/m0/s1.
What are the key properties of (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one?
(1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one has a molecular weight of 325.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-3,5-dihydroxy-4-(3-oxo-1H-2-benzofuran-5-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5-dien-8-one is sourced from PubChem (CID 91076925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).