2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

C21H22FN3O2 — CID 26338519

IUPAC2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESO=C(CC1=CCCCC1)NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1
InChIInChI=1S/C21H22FN3O2/c22-18-8-7-16(21-23-9-4-10-24-21)20-17(18)12-15(27-20)13-25-19(26)11-14-5-2-1-3-6-14/h4-5,7-10,15H,1-3,6,11-13H2,(H,25,26)/t15-/m1/s1
InChIKeyCXNUMOSGSATWSE-OAHLLOKOSA-N
MW367.42 g/mol
LogP3.59
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide

2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (PubChem CID 26338519) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
PubChem CID26338519
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
SMILESO=C(CC1=CCCCC1)NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1
InChIInChI=1S/C21H22FN3O2/c22-18-8-7-16(21-23-9-4-10-24-21)20-17(18)12-15(27-20)13-25-19(26)11-14-5-2-1-3-6-14/h4-5,7-10,15H,1-3,6,11-13H2,(H,25,26)/t15-/m1/s1
InChIKeyCXNUMOSGSATWSE-OAHLLOKOSA-N
XLogP3.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(1H-indol-3-yl)propanamide
CID 126463492
N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 45243143
2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45169128
N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]propanamide
CID 45251136
2,4,5-trifluoro-N-[[(2S)-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42168406
2,4,5-trifluoro-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45176680
N-[[(2R)-7-[4-(cyclopropanecarbonyl)phenyl]-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 29085476
N-[[(2R)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-naphthalen-1-ylacetamide
CID 42212992
N-[[(2S)-5-chloro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-thiophen-3-ylacetamide
CID 42212484
N-[[(2S)-4-fluoro-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-methylfuran-2-carboxamide
CID 42432354
N-[[(2S)-7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(1H-indol-3-yl)acetamide
CID 42325093
N-[[(2R)-5-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 126434484

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide (CID 26338519) is 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is O=C(CC1=CCCCC1)NC[C@H]1Cc2c(F)ccc(-c3ncccn3)c2O1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
The InChIKey is CXNUMOSGSATWSE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-18-8-7-16(21-23-9-4-10-24-21)20-17(18)12-15(27-20)13-25-19(26)11-14-5-2-1-3-6-14/h4-5,7-10,15H,1-3,6,11-13H2,(H,25,26)/t15-/m1/s1.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide?
2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide has a molecular weight of 367.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide is sourced from PubChem (CID 26338519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).