(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H22N2O3 — CID 155119558

IUPAC(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-8-18(12)23-20(24)14-9-15-17(13-6-4-3-5-7-13)11-26-19(15)16(10-14)21(25)22-2/h3-7,9-10,12,17-18H,8,11H2,1-2H3,(H,22,25)(H,23,24)/t12-,17-,18-/m0/s1
InChIKeySIPDBILHILZUAG-IGNZVWTISA-N
MW350.42 g/mol
LogP2.71
Rot. Bonds4

About (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119558) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119558
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-12-8-18(12)23-20(24)14-9-15-17(13-6-4-3-5-7-13)11-26-19(15)16(10-14)21(25)22-2/h3-7,9-10,12,17-18H,8,11H2,1-2H3,(H,22,25)(H,23,24)/t12-,17-,18-/m0/s1
InChIKeySIPDBILHILZUAG-IGNZVWTISA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide with MolForge

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Related Compounds

(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
(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-{[3-(Piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218485
(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
iodine-123-IBF
CID 3035942
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
N-[(2-hydroxyphenyl)-oxomethyl]-2,3-dihydrobenzofuran-5-carboxamide
CID 2815417
N5-(tert-butyl)-2,3-dihydrobenzo[b]furan-5-carboxamide
CID 2821709
Src SH2 inhibitor, 3
CID 11798263
4-[4-[3-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]propoxy]phenyl]-N-propan-2-ylbenzamide
CID 44275761
N-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-5-iodo-2,3-dihydro-1-benzofuran-7-carboxamide
CID 44312781
N-(1-benzyl-4-piperidinyl)-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 2738398

Frequently Asked Questions

What is the IUPAC name of (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119558) is (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@H]2c1ccccc1.
What is the InChIKey of (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is SIPDBILHILZUAG-IGNZVWTISA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12-8-18(12)23-20(24)14-9-15-17(13-6-4-3-5-7-13)11-26-19(15)16(10-14)21(25)22-2/h3-7,9-10,12,17-18H,8,11H2,1-2H3,(H,22,25)(H,23,24)/t12-,17-,18-/m0/s1.
What are the key properties of (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N-methyl-5-N-[(1S,2S)-2-methylcyclopropyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155119558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).