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

C20H21ClN6O2 — CID 134572796

IUPAC[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)OC[C@H]2C)c1
InChIInChI=1S/C20H21ClN6O2/c1-14-3-4-19(27-23-5-6-24-27)18(9-14)20(28)25-7-8-26(29-13-15(25)2)17-10-16(21)11-22-12-17/h3-6,9-12,15H,7-8,13H2,1-2H3/t15-/m1/s1
InChIKeyHZFOGMJENXJKRW-OAHLLOKOSA-N
MW412.88 g/mol
LogP2.91
Rot. Bonds3

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

[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 134572796) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID134572796
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)OC[C@H]2C)c1
InChIInChI=1S/C20H21ClN6O2/c1-14-3-4-19(27-23-5-6-24-27)18(9-14)20(28)25-7-8-26(29-13-15(25)2)17-10-16(21)11-22-12-17/h3-6,9-12,15H,7-8,13H2,1-2H3/t15-/m1/s1
InChIKeyHZFOGMJENXJKRW-OAHLLOKOSA-N
XLogP2.91
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
[(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
[6-[(4-fluoro-3-methylphenoxy)methyl]-3-methyl-1,4-oxazepan-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;methane
CID 157459088
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540

Frequently Asked Questions

What is the IUPAC name of [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 134572796) is [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3cncc(Cl)c3)OC[C@H]2C)c1.
What is the InChIKey of [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HZFOGMJENXJKRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c1-14-3-4-19(27-23-5-6-24-27)18(9-14)20(28)25-7-8-26(29-13-15(25)2)17-10-16(21)11-22-12-17/h3-6,9-12,15H,7-8,13H2,1-2H3/t15-/m1/s1.
What are the key properties of [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 412.88 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R)-2-(5-chloro-3-pyridinyl)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 134572796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).