(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

C21H20N4O3 — CID 155119729

IUPAC(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-22-21(27)17-9-14(20(26)24-15-10-23-25(2)11-15)8-16-18(12-28-19(16)17)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)(H,24,26)/t18-/m0/s1
InChIKeyDEXLRXUSNMAQRD-SFHVURJKSA-N
MW376.42 g/mol
LogP2.56
Rot. Bonds4

About (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide

(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (PubChem CID 155119729) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.

Molecular Properties

Compound Name(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
PubChem CID155119729
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1
InChIInChI=1S/C21H20N4O3/c1-22-21(27)17-9-14(20(26)24-15-10-23-25(2)11-15)8-16-18(12-28-19(16)17)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)(H,24,26)/t18-/m0/s1
InChIKeyDEXLRXUSNMAQRD-SFHVURJKSA-N
XLogP2.56
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The IUPAC name of (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide (CID 155119729) is (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide.
What is the SMILES notation for (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The canonical SMILES for (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is CNC(=O)c1cc(C(=O)Nc2cnn(C)c2)cc2c1OC[C@H]2c1ccccc1.
What is the InChIKey of (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
The InChIKey is DEXLRXUSNMAQRD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-22-21(27)17-9-14(20(26)24-15-10-23-25(2)11-15)8-16-18(12-28-19(16)17)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,22,27)(H,24,26)/t18-/m0/s1.
What are the key properties of (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide?
(3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-N-methyl-5-N-(1-methylpyrazol-4-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide is sourced from PubChem (CID 155119729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).