(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide

C22H20ClN3O3 — CID 42324103

IUPAC(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1
InChIInChI=1S/C22H20ClN3O3/c1-14(28-17-6-3-2-4-7-17)22(27)26-13-18-11-15-10-16(23)12-19(20(15)29-18)21-24-8-5-9-25-21/h2-10,12,14,18H,11,13H2,1H3,(H,26,27)/t14-,18+/m0/s1
InChIKeyFOBGLFLIBDWHAH-KBXCAEBGSA-N
MW409.87 g/mol
LogP3.68
Rot. Bonds6

About (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide

(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide (PubChem CID 42324103) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
PubChem CID42324103
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1
InChIInChI=1S/C22H20ClN3O3/c1-14(28-17-6-3-2-4-7-17)22(27)26-13-18-11-15-10-16(23)12-19(20(15)29-18)21-24-8-5-9-25-21/h2-10,12,14,18H,11,13H2,1H3,(H,26,27)/t14-,18+/m0/s1
InChIKeyFOBGLFLIBDWHAH-KBXCAEBGSA-N
XLogP3.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide
CID 42324095
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2R)-5-chloro-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 11959892
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 42325125
N-[[(2S)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42318863
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
(3R)-3-methyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]pentanamide
CID 42538916
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
(2R)-2-(3-chlorophenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 38450169
(E)-N-[(5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 45173442
5-acetyl-N-[[(2S)-5-chloro-7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 42397800
3-phenyl-N-[[(2R)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 42212363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide (CID 42324103) is (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide is C[C@H](Oc1ccccc1)C(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ncccn3)c2O1.
What is the InChIKey of (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide?
The InChIKey is FOBGLFLIBDWHAH-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-14(28-17-6-3-2-4-7-17)22(27)26-13-18-11-15-10-16(23)12-19(20(15)29-18)21-24-8-5-9-25-21/h2-10,12,14,18H,11,13H2,1H3,(H,26,27)/t14-,18+/m0/s1.
What are the key properties of (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide?
(2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide has a molecular weight of 409.87 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-phenoxypropanamide is sourced from PubChem (CID 42324103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).