N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide

C9H15ClN2O3 — CID 62966590

IUPACN-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCOCC1
InChIInChI=1S/C9H15ClN2O3/c10-3-2-8(13)11-9(14)12-4-1-6-15-7-5-12/h1-7H2,(H,11,13,14)
InChIKeyBSGKGYMPYODKDK-UHFFFAOYSA-N
MW234.68 g/mol
LogP0.57
Rot. Bonds2

About N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide

N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide (PubChem CID 62966590) has the molecular formula C9H15ClN2O3 and a molecular weight of 234.68 g/mol. Its IUPAC name is N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide
PubChem CID62966590
Molecular FormulaC9H15ClN2O3
Molecular Weight234.68 g/mol
Exact Mass234.08
IUPAC NameN-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide
SMILESO=C(CCCl)NC(=O)N1CCCOCC1
InChIInChI=1S/C9H15ClN2O3/c10-3-2-8(13)11-9(14)12-4-1-6-15-7-5-12/h1-7H2,(H,11,13,14)
InChIKeyBSGKGYMPYODKDK-UHFFFAOYSA-N
XLogP0.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloropropanoyl)piperidine-1-carboxamide
CID 43146337
5-(morpholine-4-carbonylamino)-5-oxopentanoic acid
CID 28931672
N-(4-aminobutanoyl)morpholine-4-carboxamide
CID 82509016
N-(3-chloropropanoyl)-4-propylpiperazine-1-carboxamide
CID 43146346
N-cyclopropyl-1,4-oxazepane-4-carboxamide
CID 115597922
N-acetylmorpholine-4-carboxamide
CID 102407930
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
2-hydroxy-3-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 66165537
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
2-bromo-1-(1,4-oxazepan-4-yl)ethanone
CID 63679551
2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
6-oxo-6-(piperidine-1-carbonylamino)hexanoic acid
CID 43447360

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide?
The IUPAC name of N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide (CID 62966590) is N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide?
The canonical SMILES for N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide is O=C(CCCl)NC(=O)N1CCCOCC1.
What is the InChIKey of N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide?
The InChIKey is BSGKGYMPYODKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O3/c10-3-2-8(13)11-9(14)12-4-1-6-15-7-5-12/h1-7H2,(H,11,13,14).
What are the key properties of N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide?
N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide has a molecular weight of 234.68 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropanoyl)-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 62966590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).