methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate

C22H19N3O4 — CID 42381976

IUPACmethyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC[C@H]2Cc3cc(-c4cnccn4)ccc3O2)c1
InChIInChI=1S/C22H19N3O4/c1-28-22(27)16-4-2-3-15(10-16)21(26)25-12-18-11-17-9-14(5-6-20(17)29-18)19-13-23-7-8-24-19/h2-10,13,18H,11-12H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyNYUPOZZFAGMOOD-GOSISDBHSA-N
MW389.41 g/mol
LogP2.66
Rot. Bonds5

About methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate

methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate (PubChem CID 42381976) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
PubChem CID42381976
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Namemethyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC[C@H]2Cc3cc(-c4cnccn4)ccc3O2)c1
InChIInChI=1S/C22H19N3O4/c1-28-22(27)16-4-2-3-15(10-16)21(26)25-12-18-11-17-9-14(5-6-20(17)29-18)19-13-23-7-8-24-19/h2-10,13,18H,11-12H2,1H3,(H,25,26)/t18-/m1/s1
InChIKeyNYUPOZZFAGMOOD-GOSISDBHSA-N
XLogP2.66
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate (CID 42381976) is methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC[C@H]2Cc3cc(-c4cnccn4)ccc3O2)c1.
What is the InChIKey of methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate?
The InChIKey is NYUPOZZFAGMOOD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-28-22(27)16-4-2-3-15(10-16)21(26)25-12-18-11-17-9-14(5-6-20(17)29-18)19-13-23-7-8-24-19/h2-10,13,18H,11-12H2,1H3,(H,25,26)/t18-/m1/s1.
What are the key properties of methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate?
methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate has a molecular weight of 389.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-5-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 42381976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).