[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide

C15H20BrN5O2 — CID 134279335

IUPAC[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
SMILESBr.Cc1ccc(-n2nccn2)c(C(=O)N2CCNOC[C@H]2C)c1
InChIInChI=1S/C15H19N5O2.BrH/c1-11-3-4-14(20-16-5-6-17-20)13(9-11)15(21)19-8-7-18-22-10-12(19)2;/h3-6,9,12,18H,7-8,10H2,1-2H3;1H/t12-;/m1./s1
InChIKeySCZDIANVZYCECN-UTONKHPSSA-N
MW382.26 g/mol
LogP1.52
Rot. Bonds2

About [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide

[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide (PubChem CID 134279335) has the molecular formula C15H20BrN5O2 and a molecular weight of 382.26 g/mol. Its IUPAC name is [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide.

Molecular Properties

Compound Name[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
PubChem CID134279335
Molecular FormulaC15H20BrN5O2
Molecular Weight382.26 g/mol
Exact Mass381.08
IUPAC Name[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
SMILESBr.Cc1ccc(-n2nccn2)c(C(=O)N2CCNOC[C@H]2C)c1
InChIInChI=1S/C15H19N5O2.BrH/c1-11-3-4-14(20-16-5-6-17-20)13(9-11)15(21)19-8-7-18-22-10-12(19)2;/h3-6,9,12,18H,7-8,10H2,1-2H3;1H/t12-;/m1./s1
InChIKeySCZDIANVZYCECN-UTONKHPSSA-N
XLogP1.52
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-methyl-2-(triazol-2-yl)phenyl]-(1,2,5-oxadiazepan-5-yl)methanone
CID 134279196
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134572796
(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
CID 118020596
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020544
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[6-[(4-fluoro-3-methylphenoxy)methyl]-3-methyl-1,4-oxazepan-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;methane
CID 157459088
1-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-5-one
CID 118870555

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide?
The IUPAC name of [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide (CID 134279335) is [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide.
What is the SMILES notation for [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide?
The canonical SMILES for [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide is Br.Cc1ccc(-n2nccn2)c(C(=O)N2CCNOC[C@H]2C)c1.
What is the InChIKey of [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide?
The InChIKey is SCZDIANVZYCECN-UTONKHPSSA-N. The full InChI is InChI=1S/C15H19N5O2.BrH/c1-11-3-4-14(20-16-5-6-17-20)13(9-11)15(21)19-8-7-18-22-10-12(19)2;/h3-6,9,12,18H,7-8,10H2,1-2H3;1H/t12-;/m1./s1.
What are the key properties of [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide?
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide has a molecular weight of 382.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide is sourced from PubChem (CID 134279335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).