1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

C16H22N2O5 — CID 74246742

IUPAC1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccco2)CCN(C2CCOCC2)C1
InChIInChI=1S/C16H22N2O5/c19-15(14-2-1-7-23-14)18-6-5-17(10-12(11-18)16(20)21)13-3-8-22-9-4-13/h1-2,7,12-13H,3-6,8-11H2,(H,20,21)
InChIKeyVNHVKRCGSDHDLK-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.92
Rot. Bonds3

About 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (PubChem CID 74246742) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
PubChem CID74246742
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESO=C(O)C1CN(C(=O)c2ccco2)CCN(C2CCOCC2)C1
InChIInChI=1S/C16H22N2O5/c19-15(14-2-1-7-23-14)18-6-5-17(10-12(11-18)16(20)21)13-3-8-22-9-4-13/h1-2,7,12-13H,3-6,8-11H2,(H,20,21)
InChIKeyVNHVKRCGSDHDLK-UHFFFAOYSA-N
XLogP0.92
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226
furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254
furan-2-yl-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 754221
1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 86284034
1-(furan-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568035
1-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 45341263
azepan-1-yl(furan-2-yl)methanone
CID 5200992
furan-2-yl-(3-phenylazepan-1-yl)methanone
CID 90608497
1-(furan-2-yl)-2-[4-[(3R)-3-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-1-yl]ethane-1,2-dione
CID 95554931
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
furan-2-yl-[(3S)-3-phenylpiperidin-1-yl]methanone
CID 740547
[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 7026554

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (CID 74246742) is 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is O=C(O)C1CN(C(=O)c2ccco2)CCN(C2CCOCC2)C1.
What is the InChIKey of 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is VNHVKRCGSDHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c19-15(14-2-1-7-23-14)18-6-5-17(10-12(11-18)16(20)21)13-3-8-22-9-4-13/h1-2,7,12-13H,3-6,8-11H2,(H,20,21).
What are the key properties of 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74246742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).