(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

C23H24N2O4 — CID 138533983

IUPAC(3S)-7-N,3-dimethyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESC[C@]1(COC2=C(C=C(C=C21)C(=O)NC3[C@H]4[C@@H]3COC4)C(=O)NC)C5=CC=CC=C5
InChIInChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19?,23-/m0/s1
InChIKeyRDGLEZJKVBSRJX-QELCFABDSA-N
MW392.40 g/mol
LogP2.50
Rot. Bonds4

About (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide

(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (PubChem CID 138533983) has the molecular formula C23H24N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is (3S)-7-N,3-dimethyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
PubChem CID138533983
Molecular FormulaC23H24N2O4
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name(3S)-7-N,3-dimethyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
SMILESC[C@]1(COC2=C(C=C(C=C21)C(=O)NC3[C@H]4[C@@H]3COC4)C(=O)NC)C5=CC=CC=C5
InChIInChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19?,23-/m0/s1
InChIKeyRDGLEZJKVBSRJX-QELCFABDSA-N
XLogP2.50
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity653

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(3S)-5-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]-7-N,3-dimethyl-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide
CID 138533986
(2~{S},3~{S})-2-(fluoranylmethyl)-~{N}7-methyl-~{N}5-[(1~{R},5~{S})-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 132004022
N-(1-benzyl-4-piperidinyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2738398
4-butoxy-N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 2930045
4-isobutoxy-N-((4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl)methyl)benzamide
CID 2958588
7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-carboxylic acid propylamide
CID 9947925
N-(2-(5-Methylcarbamoyl-benzo[b]furan-3-yl)ethyl)-cyclopropylcarboxamide
CID 44576404
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-methoxybenzamide
CID 89182461
(2R,3S)-5-N-(2-methoxyethyl)-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987129
(2S,3S)-2-(fluoromethyl)-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987176
(2R,3S)-7-N,2-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987177
(2S,3S)-2-(fluoromethyl)-7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 131987186

Frequently Asked Questions

What is the IUPAC name of (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide (CID 138533983) is (3S)-7-N,3-dimethyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is C[C@]1(COC2=C(C=C(C=C21)C(=O)NC3[C@H]4[C@@H]3COC4)C(=O)NC)C5=CC=CC=C5.
What is the InChIKey of (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
The InChIKey is RDGLEZJKVBSRJX-QELCFABDSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(14-6-4-3-5-7-14)12-29-20-15(22(27)24-2)8-13(9-18(20)23)21(26)25-19-16-10-28-11-17(16)19/h3-9,16-17,19H,10-12H2,1-2H3,(H,24,27)(H,25,26)/t16-,17+,19?,23-/m0/s1.
What are the key properties of (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide?
(3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide has a molecular weight of 392.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N7,3-dimethyl-N5-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-3-phenyl-2H-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 138533983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).