2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

C17H21NO2 — CID 95278358

IUPAC2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESO=C(C[C@H]1C=CCC1)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C17H21NO2/c19-17(12-13-6-1-2-7-13)18-15-9-5-11-20-16-10-4-3-8-14(15)16/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2,(H,18,19)/t13-,15-/m0/s1
InChIKeyMVSJRGKXZGRRBR-ZFWWWQNUSA-N
MW271.36 g/mol
LogP3.37
Rot. Bonds3

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (PubChem CID 95278358) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.

Molecular Properties

Compound Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
PubChem CID95278358
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
SMILESO=C(C[C@H]1C=CCC1)N[C@H]1CCCOc2ccccc21
InChIInChI=1S/C17H21NO2/c19-17(12-13-6-1-2-7-13)18-15-9-5-11-20-16-10-4-3-8-14(15)16/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2,(H,18,19)/t13-,15-/m0/s1
InChIKeyMVSJRGKXZGRRBR-ZFWWWQNUSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-cyclopent-2-en-1-yl]-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 95278359
2-[(1R)-cyclopent-2-en-1-yl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 9159559
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
3-(methylcarbamoylamino)-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 125143725
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912
3-hydroxy-3-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110025166
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
2-(3-hydroxy-4-methylphenyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 138998260
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(1H-1,2,4-triazol-5-yl)acetamide
CID 127266589
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 111618744
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
3-amino-N-(3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119268905

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide (CID 95278358) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide.
What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is O=C(C[C@H]1C=CCC1)N[C@H]1CCCOc2ccccc21.
What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
The InChIKey is MVSJRGKXZGRRBR-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21NO2/c19-17(12-13-6-1-2-7-13)18-15-9-5-11-20-16-10-4-3-8-14(15)16/h1,3-4,6,8,10,13,15H,2,5,7,9,11-12H2,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide?
2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide has a molecular weight of 271.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide is sourced from PubChem (CID 95278358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).