[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone

C12H13ClN6O2 — CID 167784943

IUPAC[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1-n1cnnn1)N1CCOCCN1
InChIInChI=1S/C12H13ClN6O2/c13-9-1-2-11(19-8-14-16-17-19)10(7-9)12(20)18-4-6-21-5-3-15-18/h1-2,7-8,15H,3-6H2
InChIKeyKBUNUUXMCOHYJF-UHFFFAOYSA-N
MW308.73 g/mol
LogP0.29
Rot. Bonds2

About [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone

[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone (PubChem CID 167784943) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone
PubChem CID167784943
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone
SMILESO=C(c1cc(Cl)ccc1-n1cnnn1)N1CCOCCN1
InChIInChI=1S/C12H13ClN6O2/c13-9-1-2-11(19-8-14-16-17-19)10(7-9)12(20)18-4-6-21-5-3-15-18/h1-2,7-8,15H,3-6H2
InChIKeyKBUNUUXMCOHYJF-UHFFFAOYSA-N
XLogP0.29
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-[5-chloro-2-(tetrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 125118625
1-[5-chloro-2-(tetrazol-1-yl)benzoyl]piperidine-4-carboxamide
CID 39896622
(2,4-dichlorophenyl)-[4-[5-fluoro-2-(tetrazol-1-yl)benzoyl]piperazin-1-yl]methanone
CID 42534190
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120804102
[4-chloro-2-(tetrazol-1-yl)phenyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 28935033
5-chloro-N-(2-methylpiperidin-3-yl)-2-(tetrazol-1-yl)benzamide
CID 120576545
5-chloro-N-(pyrrolidin-2-ylmethyl)-2-(tetrazol-1-yl)benzamide;hydrochloride
CID 119509965
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(tetrazol-1-yl)benzamide
CID 39918772
5-chloro-N-(1-methylpyrazol-4-yl)-2-(tetrazol-1-yl)benzamide
CID 32609786
N-(2-aminoethyl)-1-[5-chloro-2-(tetrazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 119479426
methyl 2-[1-[4-chloro-2-(tetrazol-1-yl)benzoyl]piperidin-4-yl]acetate
CID 52902961
(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-(2,5-dioxopyrrolidin-1-yl)prop-2-enoic acid
CID 66743736

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone?
The IUPAC name of [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone (CID 167784943) is [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone.
What is the SMILES notation for [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone?
The canonical SMILES for [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone is O=C(c1cc(Cl)ccc1-n1cnnn1)N1CCOCCN1.
What is the InChIKey of [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone?
The InChIKey is KBUNUUXMCOHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c13-9-1-2-11(19-8-14-16-17-19)10(7-9)12(20)18-4-6-21-5-3-15-18/h1-2,7-8,15H,3-6H2.
What are the key properties of [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone?
[5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone has a molecular weight of 308.73 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(tetrazol-1-yl)phenyl]-(1,4,5-oxadiazepan-4-yl)methanone is sourced from PubChem (CID 167784943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).