(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid

C17H18N4O4 — CID 134279208

IUPAC(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2-c2ncccn2)CCN(C(=O)O)O1
InChIInChI=1S/C17H18N4O4/c1-12-11-20(9-10-21(25-12)17(23)24)16(22)14-6-3-2-5-13(14)15-18-7-4-8-19-15/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyULNGTSUXFUYYCO-LBPRGKRZSA-N
MW342.36 g/mol
LogP1.90
Rot. Bonds2

About (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid

(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid (PubChem CID 134279208) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
PubChem CID134279208
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2ccccc2-c2ncccn2)CCN(C(=O)O)O1
InChIInChI=1S/C17H18N4O4/c1-12-11-20(9-10-21(25-12)17(23)24)16(22)14-6-3-2-5-13(14)15-18-7-4-8-19-15/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyULNGTSUXFUYYCO-LBPRGKRZSA-N
XLogP1.90
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(7S)-2-(2,6-dimethylpyrimidin-4-yl)-7-methyl-1,2,5-oxadiazepan-5-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134279232
(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279376
[2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 23968528
[(7S)-2-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(1,3-thiazol-2-yl)phenyl]methanone
CID 162569519
(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
CID 95206001
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
(2-hydrazinyl-3-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967501
(2,6-dimethylmorpholin-4-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 134016503
1-(2-pyrimidin-2-ylphenyl)ethanone
CID 55262820
(2-pyrimidin-2-ylphenyl)-[3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 134503210
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
2-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]benzonitrile
CID 51197764

Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid?
The IUPAC name of (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid (CID 134279208) is (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid.
What is the SMILES notation for (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid?
The canonical SMILES for (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid is C[C@H]1CN(C(=O)c2ccccc2-c2ncccn2)CCN(C(=O)O)O1.
What is the InChIKey of (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid?
The InChIKey is ULNGTSUXFUYYCO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12-11-20(9-10-21(25-12)17(23)24)16(22)14-6-3-2-5-13(14)15-18-7-4-8-19-15/h2-8,12H,9-11H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid?
(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid is sourced from PubChem (CID 134279208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).