4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid

C16H22N2O4 — CID 138385702

IUPAC4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)CCCCc2cccnc2)C1
InChIInChI=1S/C16H22N2O4/c19-15(6-2-1-4-13-5-3-7-17-10-13)18-8-9-22-12-14(11-18)16(20)21/h3,5,7,10,14H,1-2,4,6,8-9,11-12H2,(H,20,21)
InChIKeyZWYSKYRVVAGCJJ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.35
Rot. Bonds6

About 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid

4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid (PubChem CID 138385702) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
PubChem CID138385702
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid
SMILESO=C(O)C1COCCN(C(=O)CCCCc2cccnc2)C1
InChIInChI=1S/C16H22N2O4/c19-15(6-2-1-4-13-5-3-7-17-10-13)18-8-9-22-12-14(11-18)16(20)21/h3,5,7,10,14H,1-2,4,6,8-9,11-12H2,(H,20,21)
InChIKeyZWYSKYRVVAGCJJ-UHFFFAOYSA-N
XLogP1.35
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-pyridin-3-ylpentan-1-one
CID 172667022
1-[2-(4-bromophenyl)morpholin-4-yl]-4-pyridin-3-ylbutan-1-one
CID 110632312
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138808050
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110425931
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
2-[(3S)-4-(3-pyridin-3-ylpropanoyl)morpholin-3-yl]acetic acid
CID 99625562
1-(2-pyrazin-2-ylmorpholin-4-yl)-3-pyridin-3-ylpropan-1-one
CID 127246248
1-[2-(3-phenylpropyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 45214839
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
CID 124700538
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516

Frequently Asked Questions

What is the IUPAC name of 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid (CID 138385702) is 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid is O=C(O)C1COCCN(C(=O)CCCCc2cccnc2)C1.
What is the InChIKey of 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid?
The InChIKey is ZWYSKYRVVAGCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-15(6-2-1-4-13-5-3-7-17-10-13)18-8-9-22-12-14(11-18)16(20)21/h3,5,7,10,14H,1-2,4,6,8-9,11-12H2,(H,20,21).
What are the key properties of 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid?
4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-pyridin-3-ylpentanoyl)-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138385702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).