N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide

C19H22N2O4 — CID 91775069

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)o2)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H22N2O4/c1-21(2)17-16(13-10-11-23-18(13)17)20-19(22)14-8-9-15(25-14)24-12-6-4-3-5-7-12/h3-9,13,16-18H,10-11H2,1-2H3,(H,20,22)/t13-,16+,17-,18-/m1/s1
InChIKeyXGHQULWXTKWYLB-BVPBIZIASA-N
MW342.40 g/mol
LogP2.52
Rot. Bonds5

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide (PubChem CID 91775069) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide
PubChem CID91775069
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)o2)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H22N2O4/c1-21(2)17-16(13-10-11-23-18(13)17)20-19(22)14-8-9-15(25-14)24-12-6-4-3-5-7-12/h3-9,13,16-18H,10-11H2,1-2H3,(H,20,22)/t13-,16+,17-,18-/m1/s1
InChIKeyXGHQULWXTKWYLB-BVPBIZIASA-N
XLogP2.52
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide (CID 91775069) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2ccc(Oc3ccccc3)o2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide?
The InChIKey is XGHQULWXTKWYLB-BVPBIZIASA-N. The full InChI is InChI=1S/C19H22N2O4/c1-21(2)17-16(13-10-11-23-18(13)17)20-19(22)14-8-9-15(25-14)24-12-6-4-3-5-7-12/h3-9,13,16-18H,10-11H2,1-2H3,(H,20,22)/t13-,16+,17-,18-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenoxyfuran-2-carboxamide is sourced from PubChem (CID 91775069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).