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

C23H24N2O4 — CID 155119750

IUPAC(3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-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)cc2c1OC[C@H]2c1ccccc1C
InChIInChI=1S/C23H24N2O4/c1-12-5-3-4-6-14(12)17-11-29-21-15(17)7-13(8-16(21)23(27)24-2)22(26)25-20-18-9-28-10-19(18)20/h3-8,17-20H,9-11H2,1-2H3,(H,24,27)(H,25,26)/t17-,18-,19+,20?/m0/s1
InChIKeyITEHNYFTVZUGQX-GURQWTFNSA-N
MW392.46 g/mol
LogP2.25
Rot. Bonds4

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

(3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119750) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119750
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name(3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-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)cc2c1OC[C@H]2c1ccccc1C
InChIInChI=1S/C23H24N2O4/c1-12-5-3-4-6-14(12)17-11-29-21-15(17)7-13(8-16(21)23(27)24-2)22(26)25-20-18-9-28-10-19(18)20/h3-8,17-20H,9-11H2,1-2H3,(H,24,27)(H,25,26)/t17-,18-,19+,20?/m0/s1
InChIKeyITEHNYFTVZUGQX-GURQWTFNSA-N
XLogP2.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119750) is (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-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)cc2c1OC[C@H]2c1ccccc1C.
What is the InChIKey of (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is ITEHNYFTVZUGQX-GURQWTFNSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-12-5-3-4-6-14(12)17-11-29-21-15(17)7-13(8-16(21)23(27)24-2)22(26)25-20-18-9-28-10-19(18)20/h3-8,17-20H,9-11H2,1-2H3,(H,24,27)(H,25,26)/t17-,18-,19+,20?/m0/s1.
What are the key properties of (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N-methyl-3-(2-methylphenyl)-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155119750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).