3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C23H21N3O4 — CID 155119656

IUPAC3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc(C#N)c1
InChIInChI=1S/C23H21N3O4/c1-25-23(28)16-7-14(22(27)26-20-18-9-29-10-19(18)20)6-15-17(11-30-21(15)16)13-4-2-3-12(5-13)8-24/h2-7,17-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t17?,18-,19+,20?
InChIKeyMSHRXHPIVLNHOY-REPIYIIUSA-N
MW403.44 g/mol
LogP1.82
Rot. Bonds4

About 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119656) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119656
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc(C#N)c1
InChIInChI=1S/C23H21N3O4/c1-25-23(28)16-7-14(22(27)26-20-18-9-29-10-19(18)20)6-15-17(11-30-21(15)16)13-4-2-3-12(5-13)8-24/h2-7,17-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t17?,18-,19+,20?
InChIKeyMSHRXHPIVLNHOY-REPIYIIUSA-N
XLogP1.82
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119656) is 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)NC2[C@H]3COC[C@@H]23)cc2c1OCC2c1cccc(C#N)c1.
What is the InChIKey of 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is MSHRXHPIVLNHOY-REPIYIIUSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-25-23(28)16-7-14(22(27)26-20-18-9-29-10-19(18)20)6-15-17(11-30-21(15)16)13-4-2-3-12(5-13)8-24/h2-7,17-20H,9-11H2,1H3,(H,25,28)(H,26,27)/t17?,18-,19+,20?.
What are the key properties of 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155119656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).