5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde

C15H21NO3 — CID 113372368

IUPAC5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde
SMILESCC(C)C1CCC(=O)N(Cc2ccc(C=O)o2)CC1
InChIInChI=1S/C15H21NO3/c1-11(2)12-3-6-15(18)16(8-7-12)9-13-4-5-14(10-17)19-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySBAODJKTPZOKKK-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.88
Rot. Bonds4

About 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde

5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde (PubChem CID 113372368) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde
PubChem CID113372368
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde
SMILESCC(C)C1CCC(=O)N(Cc2ccc(C=O)o2)CC1
InChIInChI=1S/C15H21NO3/c1-11(2)12-3-6-15(18)16(8-7-12)9-13-4-5-14(10-17)19-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySBAODJKTPZOKKK-UHFFFAOYSA-N
XLogP2.88
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carbaldehyde
CID 113372371
1-[(3-amino-4-bromophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 115557377
1-[(3-amino-2-fluorophenyl)methyl]-5-propan-2-ylazepan-2-one
CID 107347703
1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
CID 79234023
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-propan-2-ylazepan-2-one
CID 79764356
5-[(3-methyl-4-oxopiperidin-1-yl)methyl]furan-2-carbaldehyde
CID 114501239
5-[(3-methoxypiperidin-1-yl)methyl]furan-2-carbaldehyde
CID 102960754
1-(2-amino-2-cyclopentylethyl)-5-propan-2-ylazepan-2-one
CID 104747788
1-[[5-(ethylaminomethyl)furan-2-yl]methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511464
5-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carbaldehyde
CID 102960340
1-(2,3-dihydroxypropyl)-5-propan-2-ylazepan-2-one
CID 115773415
1-(3-bromo-2-phenylpropyl)-5-propan-2-ylazepan-2-one
CID 65014455

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde?
The IUPAC name of 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde (CID 113372368) is 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde is CC(C)C1CCC(=O)N(Cc2ccc(C=O)o2)CC1.
What is the InChIKey of 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde?
The InChIKey is SBAODJKTPZOKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)12-3-6-15(18)16(8-7-12)9-13-4-5-14(10-17)19-13/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde?
5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde has a molecular weight of 263.34 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-5-propan-2-ylazepan-1-yl)methyl]furan-2-carbaldehyde is sourced from PubChem (CID 113372368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).