2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

C21H22FN3O2 — CID 45169128

IUPAC2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESO=C(CC1=CCCCC1)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C21H22FN3O2/c22-17-7-15-8-18(12-25-20(26)6-14-4-2-1-3-5-14)27-21(15)19(9-17)16-10-23-13-24-11-16/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26)
InChIKeyUBCMXFADXLNTAM-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.59
Rot. Bonds5

About 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide

2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (PubChem CID 45169128) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
PubChem CID45169128
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
SMILESO=C(CC1=CCCCC1)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1
InChIInChI=1S/C21H22FN3O2/c22-17-7-15-8-18(12-25-20(26)6-14-4-2-1-3-5-14)27-21(15)19(9-17)16-10-23-13-24-11-16/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26)
InChIKeyUBCMXFADXLNTAM-UHFFFAOYSA-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'}

Analyze 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-difluorophenyl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide
CID 45176529
N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 26342022
N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 45165839
N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methoxyphenyl)propanamide
CID 42436888
(2R)-N-[[(2S)-5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-morpholin-4-ylpropanamide
CID 30852978
2-(cyclohexen-1-yl)-N-[[(2R)-4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26338519
N-[(5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 45167267
2-(cyclohexen-1-yl)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42538480
N-[[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]propanamide
CID 45182302
2,4,5-trifluoro-N-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]benzamide
CID 45165731
N-[[(2S)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-pyrazol-1-ylbenzamide
CID 42340527
(1R)-N-[[(2R)-5-fluoro-7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 42340244

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide (CID 45169128) is 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is O=C(CC1=CCCCC1)NCC1Cc2cc(F)cc(-c3cncnc3)c2O1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
The InChIKey is UBCMXFADXLNTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c22-17-7-15-8-18(12-25-20(26)6-14-4-2-1-3-5-14)27-21(15)19(9-17)16-10-23-13-24-11-16/h4,7,9-11,13,18H,1-3,5-6,8,12H2,(H,25,26).
What are the key properties of 2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide?
2-(cyclohexen-1-yl)-N-[(5-fluoro-7-pyrimidin-5-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-[(5-fluoro-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]acetamide is sourced from PubChem (CID 45169128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).