7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one

C21H20N2O6 — CID 171387315

IUPAC7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20N2O6/c24-19(14-28-16-6-4-15-5-7-20(25)29-18(15)13-16)22-8-2-9-23(11-10-22)21(26)17-3-1-12-27-17/h1,3-7,12-13H,2,8-11,14H2
InChIKeyUQFZKRDOHMDCMA-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.14
Rot. Bonds4

About 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 171387315) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID171387315
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1ccc2ccc(=O)oc2c1)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H20N2O6/c24-19(14-28-16-6-4-15-5-7-20(25)29-18(15)13-16)22-8-2-9-23(11-10-22)21(26)17-3-1-12-27-17/h1,3-7,12-13H,2,8-11,14H2
InChIKeyUQFZKRDOHMDCMA-UHFFFAOYSA-N
XLogP2.14
TPSA93.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
2-[4-(4-bromophenyl)phenoxy]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 17471869
7-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 92539156
N-[4-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 91937739
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 16504594
7-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55742541
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 31155237
1-[(3-methoxyphenyl)methyl]-4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-2-one
CID 171386257
7-[2-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-oxoethoxy]chromen-2-one
CID 171909951

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one (CID 171387315) is 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1ccc2ccc(=O)oc2c1)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is UQFZKRDOHMDCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c24-19(14-28-16-6-4-15-5-7-20(25)29-18(15)13-16)22-8-2-9-23(11-10-22)21(26)17-3-1-12-27-17/h1,3-7,12-13H,2,8-11,14H2.
What are the key properties of 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 396.40 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 171387315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).