formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone

C19H30N6O6 — CID 171339698

IUPACformic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1COCCN(C(=O)C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1.O=CO
InChIInChI=1S/C18H28N6O4.CH2O2/c25-16(14-1-8-27-9-2-14)24-7-10-28-12-15(11-24)17(26)22-3-5-23(6-4-22)18-19-13-20-21-18;2-1-3/h13-15H,1-12H2,(H,19,20,21);1H,(H,2,3)
InChIKeyJGSUQMHBUJRWMU-UHFFFAOYSA-N
MW438.49 g/mol
LogP-0.94
Rot. Bonds3

About formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone

formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone (PubChem CID 171339698) has the molecular formula C19H30N6O6 and a molecular weight of 438.49 g/mol. Its IUPAC name is formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Nameformic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone
PubChem CID171339698
Molecular FormulaC19H30N6O6
Molecular Weight438.49 g/mol
Exact Mass438.22
IUPAC Nameformic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone
SMILESO=C(C1COCCN(C(=O)C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1.O=CO
InChIInChI=1S/C18H28N6O4.CH2O2/c25-16(14-1-8-27-9-2-14)24-7-10-28-12-15(11-24)17(26)22-3-5-23(6-4-22)18-19-13-20-21-18;2-1-3/h13-15H,1-12H2,(H,19,20,21);1H,(H,2,3)
InChIKeyJGSUQMHBUJRWMU-UHFFFAOYSA-N
XLogP-0.94
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-oxan-3-yl]-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]ethanone
CID 125157593
oxan-4-yl-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343062
2-(dimethylamino)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one;formic acid
CID 154905343
(5R)-1-cyclopentyl-5-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]piperidin-2-one
CID 126451283
(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 94917604
1-(1H-1,2,4-triazol-5-yl)piperidine-4-carboxylic acid
CID 175941720
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
oxolan-3-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110854828
(3R)-1-(oxolane-3-carbonyl)piperidine-3-carboxylic acid
CID 81118874
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
oxan-4-yl-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334392
2-morpholin-4-yl-4-[(3R)-1-[(3R)-oxolane-3-carbonyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136821068

Frequently Asked Questions

What is the IUPAC name of formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone?
The IUPAC name of formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone (CID 171339698) is formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone is O=C(C1COCCN(C(=O)C2CCOCC2)C1)N1CCN(c2ncn[nH]2)CC1.O=CO.
What is the InChIKey of formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone?
The InChIKey is JGSUQMHBUJRWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4.CH2O2/c25-16(14-1-8-27-9-2-14)24-7-10-28-12-15(11-24)17(26)22-3-5-23(6-4-22)18-19-13-20-21-18;2-1-3/h13-15H,1-12H2,(H,19,20,21);1H,(H,2,3).
What are the key properties of formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone?
formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone has a molecular weight of 438.49 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;oxan-4-yl-[6-[4-(1H-1,2,4-triazol-5-yl)piperazine-1-carbonyl]-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 171339698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).