(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid

C15H16ClN5O4 — CID 134279376

IUPAC(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCN(C(=O)O)O1
InChIInChI=1S/C15H16ClN5O4/c1-10-9-19(6-7-20(25-10)15(23)24)14(22)12-8-11(16)2-3-13(12)21-17-4-5-18-21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyMNWHUFUJDVAIGK-JTQLQIEISA-N
MW365.78 g/mol
LogP1.68
Rot. Bonds2

About (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid

(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid (PubChem CID 134279376) has the molecular formula C15H16ClN5O4 and a molecular weight of 365.78 g/mol. Its IUPAC name is (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid.

Molecular Properties

Compound Name(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
PubChem CID134279376
Molecular FormulaC15H16ClN5O4
Molecular Weight365.78 g/mol
Exact Mass365.09
IUPAC Name(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid
SMILESC[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCN(C(=O)O)O1
InChIInChI=1S/C15H16ClN5O4/c1-10-9-19(6-7-20(25-10)15(23)24)14(22)12-8-11(16)2-3-13(12)21-17-4-5-18-21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeyMNWHUFUJDVAIGK-JTQLQIEISA-N
XLogP1.68
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid with MolForge

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Related Compounds

[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
CID 134279236
(7S)-7-methyl-5-(2-pyrimidin-2-ylbenzoyl)-1,2,5-oxadiazepane-2-carboxylic acid
CID 134279208
[(7S)-2-[2-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-yl]-7-methyl-1,2,5-oxadiazepan-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 134279351
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
(5-chloro-2-hydrazinylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 62247369
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
[(3R)-3-(hydroxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 70226915
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188

Frequently Asked Questions

What is the IUPAC name of (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid?
The IUPAC name of (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid (CID 134279376) is (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid.
What is the SMILES notation for (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid?
The canonical SMILES for (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid is C[C@H]1CN(C(=O)c2cc(Cl)ccc2-n2nccn2)CCN(C(=O)O)O1.
What is the InChIKey of (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid?
The InChIKey is MNWHUFUJDVAIGK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16ClN5O4/c1-10-9-19(6-7-20(25-10)15(23)24)14(22)12-8-11(16)2-3-13(12)21-17-4-5-18-21/h2-5,8,10H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid?
(7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid has a molecular weight of 365.78 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[5-chloro-2-(triazol-2-yl)benzoyl]-7-methyl-1,2,5-oxadiazepane-2-carboxylic acid is sourced from PubChem (CID 134279376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).