2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide

C21H23NO5 — CID 163971241

IUPAC2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)c(C(OC)c2ccccc2)o1
InChIInChI=1S/C21H23NO5/c1-3-16(23)17-9-13(21(24)22-18-14-10-26-11-15(14)18)20(27-17)19(25-2)12-7-5-4-6-8-12/h4-9,14-15,18-19H,3,10-11H2,1-2H3,(H,22,24)/t14-,15+,18?,19?
InChIKeySQEAQNATDKIOFJ-MYMYQCDVSA-N
MW369.42 g/mol
LogP2.98
Rot. Bonds7

About 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide

2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide (PubChem CID 163971241) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide.

Molecular Properties

Compound Name2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide
PubChem CID163971241
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide
SMILESCCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)c(C(OC)c2ccccc2)o1
InChIInChI=1S/C21H23NO5/c1-3-16(23)17-9-13(21(24)22-18-14-10-26-11-15(14)18)20(27-17)19(25-2)12-7-5-4-6-8-12/h4-9,14-15,18-19H,3,10-11H2,1-2H3,(H,22,24)/t14-,15+,18?,19?
InChIKeySQEAQNATDKIOFJ-MYMYQCDVSA-N
XLogP2.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide?
The IUPAC name of 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide (CID 163971241) is 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide.
What is the SMILES notation for 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide?
The canonical SMILES for 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide is CCC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)c(C(OC)c2ccccc2)o1.
What is the InChIKey of 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide?
The InChIKey is SQEAQNATDKIOFJ-MYMYQCDVSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-16(23)17-9-13(21(24)22-18-14-10-26-11-15(14)18)20(27-17)19(25-2)12-7-5-4-6-8-12/h4-9,14-15,18-19H,3,10-11H2,1-2H3,(H,22,24)/t14-,15+,18?,19?.
What are the key properties of 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide?
2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide has a molecular weight of 369.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy(phenyl)methyl]-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-5-propanoylfuran-3-carboxamide is sourced from PubChem (CID 163971241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).