formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

C16H26N8O5 — CID 154919231

IUPACformic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1ccnc1CCN1CCCN(C(=O)Cn2cnnn2)CC1.O=CO.O=CO
InChIInChI=1S/C14H22N8O.2CH2O2/c1-19-8-4-15-13(19)3-7-20-5-2-6-21(10-9-20)14(23)11-22-12-16-17-18-22;2*2-1-3/h4,8,12H,2-3,5-7,9-11H2,1H3;2*1H,(H,2,3)
InChIKeyJQVCFLDNFGKWHM-UHFFFAOYSA-N
MW410.44 g/mol
LogP-1.41
Rot. Bonds5

About formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 154919231) has the molecular formula C16H26N8O5 and a molecular weight of 410.44 g/mol. Its IUPAC name is formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Nameformic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID154919231
Molecular FormulaC16H26N8O5
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Nameformic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESCn1ccnc1CCN1CCCN(C(=O)Cn2cnnn2)CC1.O=CO.O=CO
InChIInChI=1S/C14H22N8O.2CH2O2/c1-19-8-4-15-13(19)3-7-20-5-2-6-21(10-9-20)14(23)11-22-12-16-17-18-22;2*2-1-3/h4,8,12H,2-3,5-7,9-11H2,1H3;2*1H,(H,2,3)
InChIKeyJQVCFLDNFGKWHM-UHFFFAOYSA-N
XLogP-1.41
TPSA159.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137342045
1-[4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 134704791
2-(2-methoxyphenyl)-1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 138386362
1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
CID 138387837
1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 134697138
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
(2,4-difluorophenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137338230
(3-fluoro-4-methoxyphenyl)-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]methanone
CID 137335043
2-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 112843998
3-[2-(1-methylimidazol-2-yl)ethylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 114527749
1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 133371195
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 78875804

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (CID 154919231) is formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is Cn1ccnc1CCN1CCCN(C(=O)Cn2cnnn2)CC1.O=CO.O=CO.
What is the InChIKey of formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is JQVCFLDNFGKWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N8O.2CH2O2/c1-19-8-4-15-13(19)3-7-20-5-2-6-21(10-9-20)14(23)11-22-12-16-17-18-22;2*2-1-3/h4,8,12H,2-3,5-7,9-11H2,1H3;2*1H,(H,2,3).
What are the key properties of formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 410.44 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-[4-[2-(1-methylimidazol-2-yl)ethyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 154919231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).