2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid

C15H18ClN3O4 — CID 154843947

IUPAC2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)Cc2ccc(Cl)cn2)C1=O
InChIInChI=1S/C15H18ClN3O4/c16-10-4-5-11(17-8-10)7-13(20)18-12-3-1-2-6-19(15(12)23)9-14(21)22/h4-5,8,12H,1-3,6-7,9H2,(H,18,20)(H,21,22)
InChIKeyDCANEJHLZMDEGO-UHFFFAOYSA-N
MW339.78 g/mol
LogP0.86
Rot. Bonds5

About 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid

2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 154843947) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID154843947
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Name2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)Cc2ccc(Cl)cn2)C1=O
InChIInChI=1S/C15H18ClN3O4/c16-10-4-5-11(17-8-10)7-13(20)18-12-3-1-2-6-19(15(12)23)9-14(21)22/h4-5,8,12H,1-3,6-7,9H2,(H,18,20)(H,21,22)
InChIKeyDCANEJHLZMDEGO-UHFFFAOYSA-N
XLogP0.86
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
CID 154867067
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CID 149368310
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 138028605
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 154867068
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
CID 138028609
2-[3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 20580878

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid (CID 154843947) is 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)Cc2ccc(Cl)cn2)C1=O.
What is the InChIKey of 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is DCANEJHLZMDEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c16-10-4-5-11(17-8-10)7-13(20)18-12-3-1-2-6-19(15(12)23)9-14(21)22/h4-5,8,12H,1-3,6-7,9H2,(H,18,20)(H,21,22).
What are the key properties of 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 339.78 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 154843947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).