7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one

C21H21NO7 — CID 57414264

IUPAC7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc12
InChIInChI=1S/C21H21NO7/c23-10-16-17(24)18(25)19(26)21(29-16)28-14-5-3-11(4-6-14)13-2-1-12-7-8-22-20(27)15(12)9-13/h1-9,16-19,21,23-26H,10H2,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1
InChIKeyMFDNBFQISXGJBB-AGRFSFNASA-N
MW399.40 g/mol
LogP0.37
Rot. Bonds4

About 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one

7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one (PubChem CID 57414264) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
PubChem CID57414264
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2ccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc12
InChIInChI=1S/C21H21NO7/c23-10-16-17(24)18(25)19(26)21(29-16)28-14-5-3-11(4-6-14)13-2-1-12-7-8-22-20(27)15(12)9-13/h1-9,16-19,21,23-26H,10H2,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1
InChIKeyMFDNBFQISXGJBB-AGRFSFNASA-N
XLogP0.37
TPSA132.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one (CID 57414264) is 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2ccc(-c3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)cc12.
What is the InChIKey of 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
The InChIKey is MFDNBFQISXGJBB-AGRFSFNASA-N. The full InChI is InChI=1S/C21H21NO7/c23-10-16-17(24)18(25)19(26)21(29-16)28-14-5-3-11(4-6-14)13-2-1-12-7-8-22-20(27)15(12)9-13/h1-9,16-19,21,23-26H,10H2,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1.
What are the key properties of 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one?
7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one has a molecular weight of 399.40 g/mol, XLogP of 0.37, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57414264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).