1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one

C12H14N6O3 — CID 62045729

IUPAC1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cn2nnc(-c3ccco3)n2)CCN1
InChIInChI=1S/C12H14N6O3/c19-10-3-5-17(6-4-13-10)11(20)8-18-15-12(14-16-18)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,13,19)
InChIKeyXUQRXGOQVJISOP-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.72
Rot. Bonds3

About 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one

1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one (PubChem CID 62045729) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one
PubChem CID62045729
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)Cn2nnc(-c3ccco3)n2)CCN1
InChIInChI=1S/C12H14N6O3/c19-10-3-5-17(6-4-13-10)11(20)8-18-15-12(14-16-18)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,13,19)
InChIKeyXUQRXGOQVJISOP-UHFFFAOYSA-N
XLogP-0.72
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-(furan-2-yl)-1,3-thiazol-4-yl]acetyl]-1,4-diazepan-5-one
CID 62045731
2-[5-(furan-2-yl)tetrazol-2-yl]-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110497
2-[5-(furan-2-yl)tetrazol-2-yl]-N-pentan-3-ylacetamide
CID 39998075
2-[5-(furan-2-yl)tetrazol-2-yl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 115643437
2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]-1-pyrrolidin-1-ylethanone
CID 861127
2-[5-(furan-2-yl)tetrazol-2-yl]acetaldehyde
CID 62025655
N-(3,3-dimethylcyclopentyl)-2-[5-(furan-2-yl)tetrazol-2-yl]acetamide
CID 115882489
2-[5-(furan-2-yl)tetrazol-2-yl]-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114630776
2-[5-(furan-2-yl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 43845168
N-(2-cyclopropyl-2-hydroxyethyl)-2-[5-(furan-2-yl)tetrazol-2-yl]acetamide
CID 63294953
2-[5-(furan-2-yl)tetrazol-2-yl]-N-[(2S)-2-hydroxy-2-phenylpropyl]acetamide
CID 97319859
methyl 2-[[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-methylamino]acetate
CID 43431769

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one (CID 62045729) is 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)Cn2nnc(-c3ccco3)n2)CCN1.
What is the InChIKey of 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one?
The InChIKey is XUQRXGOQVJISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c19-10-3-5-17(6-4-13-10)11(20)8-18-15-12(14-16-18)9-2-1-7-21-9/h1-2,7H,3-6,8H2,(H,13,19).
What are the key properties of 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one?
1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one has a molecular weight of 290.28 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(furan-2-yl)tetrazol-2-yl]acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).