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'}

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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).