N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide

C18H24N2O3 — CID 172658881

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)CCO2)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N2O3/c21-16-8-14-10-19-9-13(14)7-15(16)20-18(22)6-11-1-2-17-12(5-11)3-4-23-17/h1-2,5,13-16,19,21H,3-4,6-10H2,(H,20,22)/t13-,14+,15-,16-/m0/s1
InChIKeyOARUZQMIRPTZMU-FZKCQIBNSA-N
MW316.40 g/mol
LogP0.64
Rot. Bonds3

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide (PubChem CID 172658881) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
PubChem CID172658881
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
SMILESO=C(Cc1ccc2c(c1)CCO2)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O
InChIInChI=1S/C18H24N2O3/c21-16-8-14-10-19-9-13(14)7-15(16)20-18(22)6-11-1-2-17-12(5-11)3-4-23-17/h1-2,5,13-16,19,21H,3-4,6-10H2,(H,20,22)/t13-,14+,15-,16-/m0/s1
InChIKeyOARUZQMIRPTZMU-FZKCQIBNSA-N
XLogP0.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide with MolForge

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110774382
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidine-3-carboxamide
CID 115159530
2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]acetamide
CID 122136652
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-fluorophenyl)acetamide
CID 51309459
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 172667926
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide
CID 120887242
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110792404

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide (CID 172658881) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide is O=C(Cc1ccc2c(c1)CCO2)N[C@H]1C[C@H]2CNC[C@H]2C[C@@H]1O.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide?
The InChIKey is OARUZQMIRPTZMU-FZKCQIBNSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-16-8-14-10-19-9-13(14)7-15(16)20-18(22)6-11-1-2-17-12(5-11)3-4-23-17/h1-2,5,13-16,19,21H,3-4,6-10H2,(H,20,22)/t13-,14+,15-,16-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide has a molecular weight of 316.40 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide is sourced from PubChem (CID 172658881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).