4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one

C16H14N4O4 — CID 121155573

IUPAC4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)o1
InChIInChI=1S/C16H14N4O4/c1-9-4-11(6-15(21)23-9)24-12-7-20(8-12)16(22)10-2-3-13-14(5-10)18-19-17-13/h2-6,12H,7-8H2,1H3,(H,17,18,19)
InChIKeyFQNBBWDTZLEZEH-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.12
Rot. Bonds3

About 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155573) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155573
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC Name4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)o1
InChIInChI=1S/C16H14N4O4/c1-9-4-11(6-15(21)23-9)24-12-7-20(8-12)16(22)10-2-3-13-14(5-10)18-19-17-13/h2-6,12H,7-8H2,1H3,(H,17,18,19)
InChIKeyFQNBBWDTZLEZEH-UHFFFAOYSA-N
XLogP1.12
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629098
4-[1-(1H-indole-6-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155565
4-[1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155625
4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155598
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
4-[1-(6-methoxy-1H-indole-2-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155632
4-[1-(4-butoxybenzoyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628996
4-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628963
4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155545
4-[1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628749
4-[1-[4-(3,4-dichlorophenyl)benzoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 121155785
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155512

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155573) is 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(C(=O)c3ccc4n[nH]nc4c3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is FQNBBWDTZLEZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-9-4-11(6-15(21)23-9)24-12-7-20(8-12)16(22)10-2-3-13-14(5-10)18-19-17-13/h2-6,12H,7-8H2,1H3,(H,17,18,19).
What are the key properties of 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 326.31 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).