N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

C13H17N3O4 — CID 74250472

IUPACN-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCCCc2ccco2)NC(=O)N1
InChIInChI=1S/C13H17N3O4/c17-11-6-5-10(15-13(19)16-11)12(18)14-7-1-3-9-4-2-8-20-9/h2,4,8,10H,1,3,5-7H2,(H,14,18)(H2,15,16,17,19)
InChIKeyBILPUZUESKXVRO-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.32
Rot. Bonds5

About N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (PubChem CID 74250472) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
PubChem CID74250472
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC NameN-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
SMILESO=C1CCC(C(=O)NCCCc2ccco2)NC(=O)N1
InChIInChI=1S/C13H17N3O4/c17-11-6-5-10(15-13(19)16-11)12(18)14-7-1-3-9-4-2-8-20-9/h2,4,8,10H,1,3,5-7H2,(H,14,18)(H2,15,16,17,19)
InChIKeyBILPUZUESKXVRO-UHFFFAOYSA-N
XLogP0.32
TPSA100.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The IUPAC name of N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide (CID 74250472) is N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide.
What is the SMILES notation for N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The canonical SMILES for N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is O=C1CCC(C(=O)NCCCc2ccco2)NC(=O)N1.
What is the InChIKey of N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
The InChIKey is BILPUZUESKXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-11-6-5-10(15-13(19)16-11)12(18)14-7-1-3-9-4-2-8-20-9/h2,4,8,10H,1,3,5-7H2,(H,14,18)(H2,15,16,17,19).
What are the key properties of N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide?
N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)propyl]-2,7-dioxo-1,3-diazepane-4-carboxamide is sourced from PubChem (CID 74250472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).