[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C21H24N6O2 — CID 134279400

IUPAC[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cncc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)[C@H](C)CO2)c1
InChIInChI=1S/C21H24N6O2/c1-15-4-5-20(27-23-6-7-24-27)19(11-15)21(28)25-8-9-26(29-14-17(25)3)18-10-16(2)12-22-13-18/h4-7,10-13,17H,8-9,14H2,1-3H3/t17-/m1/s1
InChIKeyLDMANNJUAVBRDS-QGZVFWFLSA-N
MW392.46 g/mol
LogP2.56
Rot. Bonds3

About [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134279400) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134279400
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1cncc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)[C@H](C)CO2)c1
InChIInChI=1S/C21H24N6O2/c1-15-4-5-20(27-23-6-7-24-27)19(11-15)21(28)25-8-9-26(29-14-17(25)3)18-10-16(2)12-22-13-18/h4-7,10-13,17H,8-9,14H2,1-3H3/t17-/m1/s1
InChIKeyLDMANNJUAVBRDS-QGZVFWFLSA-N
XLogP2.56
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134572796
[(7R)-4-(5-chloro-3-pyridinyl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134287151
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
(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
[(7R)-7-methyl-4-(5,6,7,8-tetrahydroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24964936
[(7S)-7-methyl-4-(4-methyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67174168
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
CID 118020502

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134279400) is [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1cncc(N2CCN(C(=O)c3cc(C)ccc3-n3nccn3)[C@H](C)CO2)c1.
What is the InChIKey of [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is LDMANNJUAVBRDS-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-4-5-20(27-23-6-7-24-27)19(11-15)21(28)25-8-9-26(29-14-17(25)3)18-10-16(2)12-22-13-18/h4-7,10-13,17H,8-9,14H2,1-3H3/t17-/m1/s1.
What are the key properties of [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 392.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134279400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).