N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide

C22H22N2O5 — CID 110325095

IUPACN-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C22H22N2O5/c25-21(7-4-8-27-17-5-2-1-3-6-17)23-14-16-11-15-12-19-20(29-10-9-28-19)13-18(15)24-22(16)26/h1-3,5-6,11-13H,4,7-10,14H2,(H,23,25)(H,24,26)
InChIKeyXKNXECLOSXYURK-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.77
Rot. Bonds7

About N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide

N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide (PubChem CID 110325095) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide
PubChem CID110325095
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide
SMILESO=C(CCCOc1ccccc1)NCc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C22H22N2O5/c25-21(7-4-8-27-17-5-2-1-3-6-17)23-14-16-11-15-12-19-20(29-10-9-28-19)13-18(15)24-22(16)26/h1-3,5-6,11-13H,4,7-10,14H2,(H,23,25)(H,24,26)
InChIKeyXKNXECLOSXYURK-UHFFFAOYSA-N
XLogP2.77
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide with MolForge

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Related Compounds

1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-phenylurea
CID 110325097
N-[(2-methylphenyl)methyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 110331375
benzyl N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamate
CID 110325114
3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-N-(3-phenylpropyl)propanamide
CID 110331396
N-(3-methoxypropyl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 110331364
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenoxypropanamide
CID 110325288
N-methyl-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-N-phenylpropanamide
CID 110331408
N-(3-methoxyphenyl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 110331426
N-(3-hydroxypropyl)-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzamide
CID 3194323
N-[(4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)methyl]-4-phenoxybutanamide
CID 110493454
8-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 23857776
2-methyl-N-[2-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)ethyl]propanamide
CID 110326153

Frequently Asked Questions

What is the IUPAC name of N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide?
The IUPAC name of N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide (CID 110325095) is N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide is O=C(CCCOc1ccccc1)NCc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide?
The InChIKey is XKNXECLOSXYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c25-21(7-4-8-27-17-5-2-1-3-6-17)23-14-16-11-15-12-19-20(29-10-9-28-19)13-18(15)24-22(16)26/h1-3,5-6,11-13H,4,7-10,14H2,(H,23,25)(H,24,26).
What are the key properties of N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide?
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide has a molecular weight of 394.43 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-4-phenoxybutanamide is sourced from PubChem (CID 110325095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).