4-(furan-2-yl)-1,4-diazepan-5-one

C9H12N2O2 — CID 115100474

IUPAC4-(furan-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccco1
InChIInChI=1S/C9H12N2O2/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2
InChIKeyMSQVYGSBQBWELR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.61
Rot. Bonds1

About 4-(furan-2-yl)-1,4-diazepan-5-one

4-(furan-2-yl)-1,4-diazepan-5-one (PubChem CID 115100474) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-(furan-2-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(furan-2-yl)-1,4-diazepan-5-one
PubChem CID115100474
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-(furan-2-yl)-1,4-diazepan-5-one
SMILESO=C1CCNCCN1c1ccco1
InChIInChI=1S/C9H12N2O2/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2
InChIKeyMSQVYGSBQBWELR-UHFFFAOYSA-N
XLogP0.61
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-1,4-diazepan-5-one?
The IUPAC name of 4-(furan-2-yl)-1,4-diazepan-5-one (CID 115100474) is 4-(furan-2-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-(furan-2-yl)-1,4-diazepan-5-one?
The canonical SMILES for 4-(furan-2-yl)-1,4-diazepan-5-one is O=C1CCNCCN1c1ccco1.
What is the InChIKey of 4-(furan-2-yl)-1,4-diazepan-5-one?
The InChIKey is MSQVYGSBQBWELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-8-3-4-10-5-6-11(8)9-2-1-7-13-9/h1-2,7,10H,3-6H2.
What are the key properties of 4-(furan-2-yl)-1,4-diazepan-5-one?
4-(furan-2-yl)-1,4-diazepan-5-one has a molecular weight of 180.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 115100474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).