2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide

C11H16N4O3 — CID 63583335

IUPAC2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide
SMILESNNC(=O)c1ccoc1CN1CCNC(=O)CC1
InChIInChI=1S/C11H16N4O3/c12-14-11(17)8-2-6-18-9(8)7-15-4-1-10(16)13-3-5-15/h2,6H,1,3-5,7,12H2,(H,13,16)(H,14,17)
InChIKeyXWDOTIDOLQHXNC-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.80
Rot. Bonds3

About 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide

2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide (PubChem CID 63583335) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide.

Molecular Properties

Compound Name2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide
PubChem CID63583335
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide
SMILESNNC(=O)c1ccoc1CN1CCNC(=O)CC1
InChIInChI=1S/C11H16N4O3/c12-14-11(17)8-2-6-18-9(8)7-15-4-1-10(16)13-3-5-15/h2,6H,1,3-5,7,12H2,(H,13,16)(H,14,17)
InChIKeyXWDOTIDOLQHXNC-UHFFFAOYSA-N
XLogP-0.80
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,4-diazepan-1-ylmethyl)furan-3-carbohydrazide
CID 63577489
2-[(4-ethylpiperazin-1-yl)methyl]furan-3-carbohydrazide
CID 63569726
2-[[4-(dimethylamino)piperidin-1-yl]methyl]furan-3-carbohydrazide
CID 63572172
2-[(2-oxoazepan-1-yl)methyl]furan-3-carbohydrazide
CID 63579888
2-[(4-ethoxypiperidin-1-yl)methyl]furan-3-carbohydrazide
CID 63572841
2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)furan-3-carbohydrazide
CID 66371047
2-[(3-aminopiperidin-1-yl)methyl]furan-3-carbohydrazide
CID 63583479
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967
2-[(3-oxomorpholin-4-yl)methyl]furan-3-carbohydrazide
CID 79469519
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349
2-[[3-(diethylamino)pyrrolidin-1-yl]methyl]furan-3-carbohydrazide
CID 63584457
2-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]furan-3-carbohydrazide
CID 112629365

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide?
The IUPAC name of 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide (CID 63583335) is 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide.
What is the SMILES notation for 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide?
The canonical SMILES for 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide is NNC(=O)c1ccoc1CN1CCNC(=O)CC1.
What is the InChIKey of 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide?
The InChIKey is XWDOTIDOLQHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-14-11(17)8-2-6-18-9(8)7-15-4-1-10(16)13-3-5-15/h2,6H,1,3-5,7,12H2,(H,13,16)(H,14,17).
What are the key properties of 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide?
2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide has a molecular weight of 252.27 g/mol, XLogP of -0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-3-carbohydrazide is sourced from PubChem (CID 63583335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).