[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone

C18H24N6O2 — CID 124852882

IUPAC[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H24N6O2/c25-18(15-4-6-16(7-5-15)24-14-19-20-21-24)23-10-3-11-26-17(13-23)12-22-8-1-2-9-22/h4-7,14,17H,1-3,8-13H2/t17-/m1/s1
InChIKeyVJQXDIHOYNLLRZ-QGZVFWFLSA-N
MW356.43 g/mol
LogP0.99
Rot. Bonds4

About [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone

[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone (PubChem CID 124852882) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
PubChem CID124852882
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnnn2)cc1)N1CCCO[C@H](CN2CCCC2)C1
InChIInChI=1S/C18H24N6O2/c25-18(15-4-6-16(7-5-15)24-14-19-20-21-24)23-10-3-11-26-17(13-23)12-22-8-1-2-9-22/h4-7,14,17H,1-3,8-13H2/t17-/m1/s1
InChIKeyVJQXDIHOYNLLRZ-QGZVFWFLSA-N
XLogP0.99
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

azocan-1-yl-[4-(tetrazol-1-yl)phenyl]methanone
CID 47006518
(3S)-1-[4-(tetrazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 119113545
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 28934963
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
[3-(1-aminoethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119595353
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 164696932
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 95197173

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone (CID 124852882) is [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cnnn2)cc1)N1CCCO[C@H](CN2CCCC2)C1.
What is the InChIKey of [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is VJQXDIHOYNLLRZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-18(15-4-6-16(7-5-15)24-14-19-20-21-24)23-10-3-11-26-17(13-23)12-22-8-1-2-9-22/h4-7,14,17H,1-3,8-13H2/t17-/m1/s1.
What are the key properties of [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone?
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 356.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-[4-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124852882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).