N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide

C19H21NO4 — CID 133267007

IUPACN-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide
SMILESCOC[C@H]1[C@@H](NC(=O)C2=Cc3ccccc3OC=C2)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H21NO4/c1-22-11-15-17(14-7-9-24-18(14)15)20-19(21)13-6-8-23-16-5-3-2-4-12(16)10-13/h2-6,8,10,14-15,17-18H,7,9,11H2,1H3,(H,20,21)/t14-,15+,17+,18-/m1/s1
InChIKeyAMCWFONJERNFGS-MXSMSXNCSA-N
MW327.38 g/mol
LogP2.14
Rot. Bonds4

About N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide

N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide (PubChem CID 133267007) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide
PubChem CID133267007
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide
SMILESCOC[C@H]1[C@@H](NC(=O)C2=Cc3ccccc3OC=C2)[C@H]2CCO[C@H]21
InChIInChI=1S/C19H21NO4/c1-22-11-15-17(14-7-9-24-18(14)15)20-19(21)13-6-8-23-16-5-3-2-4-12(16)10-13/h2-6,8,10,14-15,17-18H,7,9,11H2,1H3,(H,20,21)/t14-,15+,17+,18-/m1/s1
InChIKeyAMCWFONJERNFGS-MXSMSXNCSA-N
XLogP2.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide (CID 133267007) is N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide is COC[C@H]1[C@@H](NC(=O)C2=Cc3ccccc3OC=C2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide?
The InChIKey is AMCWFONJERNFGS-MXSMSXNCSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-11-15-17(14-7-9-24-18(14)15)20-19(21)13-6-8-23-16-5-3-2-4-12(16)10-13/h2-6,8,10,14-15,17-18H,7,9,11H2,1H3,(H,20,21)/t14-,15+,17+,18-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide?
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 133267007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).