1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole

C21H27NO2 — CID 141092275

IUPAC1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole
SMILESCc1ccc(-c2ccc3c(c2)OCCCO3)n1CC1CCCCC1
InChIInChI=1S/C21H27NO2/c1-16-8-10-19(22(16)15-17-6-3-2-4-7-17)18-9-11-20-21(14-18)24-13-5-12-23-20/h8-11,14,17H,2-7,12-13,15H2,1H3
InChIKeyBHQVKJJMWRLVRD-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.21
Rot. Bonds3

About 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole

1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole (PubChem CID 141092275) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole
PubChem CID141092275
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole
SMILESCc1ccc(-c2ccc3c(c2)OCCCO3)n1CC1CCCCC1
InChIInChI=1S/C21H27NO2/c1-16-8-10-19(22(16)15-17-6-3-2-4-7-17)18-9-11-20-21(14-18)24-13-5-12-23-20/h8-11,14,17H,2-7,12-13,15H2,1H3
InChIKeyBHQVKJJMWRLVRD-UHFFFAOYSA-N
XLogP5.21
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole?
The IUPAC name of 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole (CID 141092275) is 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole.
What is the SMILES notation for 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole?
The canonical SMILES for 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole is Cc1ccc(-c2ccc3c(c2)OCCCO3)n1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole?
The InChIKey is BHQVKJJMWRLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16-8-10-19(22(16)15-17-6-3-2-4-7-17)18-9-11-20-21(14-18)24-13-5-12-23-20/h8-11,14,17H,2-7,12-13,15H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole?
1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole has a molecular weight of 325.45 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methylpyrrole is sourced from PubChem (CID 141092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).