N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide

C17H21ClN4O2 — CID 75509485

IUPACN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide
SMILESO=C(CCCCc1cn[nH]n1)NC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C17H21ClN4O2/c18-14-7-3-6-13-15(8-4-10-24-17(13)14)20-16(23)9-2-1-5-12-11-19-22-21-12/h3,6-7,11,15H,1-2,4-5,8-10H2,(H,20,23)(H,19,21,22)
InChIKeyHUCWNRQWMCQSPG-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.20
Rot. Bonds6

About N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide

N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide (PubChem CID 75509485) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide.

Molecular Properties

Compound NameN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide
PubChem CID75509485
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC NameN-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide
SMILESO=C(CCCCc1cn[nH]n1)NC1CCCOc2c(Cl)cccc21
InChIInChI=1S/C17H21ClN4O2/c18-14-7-3-6-13-15(8-4-10-24-17(13)14)20-16(23)9-2-1-5-12-11-19-22-21-12/h3,6-7,11,15H,1-2,4-5,8-10H2,(H,20,23)(H,19,21,22)
InChIKeyHUCWNRQWMCQSPG-UHFFFAOYSA-N
XLogP3.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
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N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-2-(ethylsulfonylamino)acetamide
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CID 128874525
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(4-chlorophenyl)sulfonylacetamide
CID 60571835
3-[[(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-N,2,2-trimethylpropanamide
CID 99821738
3-amino-N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-3-phenylpropanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide?
The IUPAC name of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide (CID 75509485) is N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide.
What is the SMILES notation for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide?
The canonical SMILES for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide is O=C(CCCCc1cn[nH]n1)NC1CCCOc2c(Cl)cccc21.
What is the InChIKey of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide?
The InChIKey is HUCWNRQWMCQSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c18-14-7-3-6-13-15(8-4-10-24-17(13)14)20-16(23)9-2-1-5-12-11-19-22-21-12/h3,6-7,11,15H,1-2,4-5,8-10H2,(H,20,23)(H,19,21,22).
What are the key properties of N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide?
N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide has a molecular weight of 348.83 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-5-(2H-triazol-4-yl)pentanamide is sourced from PubChem (CID 75509485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).