N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide

C14H16Cl2N2O3 — CID 66976001

IUPACN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
SMILESCC(=O)C(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c1-8(19)14(20)18-12-7-17-4-5-21-13(12)9-2-3-10(15)11(16)6-9/h2-3,6,12-13,17H,4-5,7H2,1H3,(H,18,20)/t12-,13+/m1/s1
InChIKeyQUZJJEBBXBIXMO-OLZOCXBDSA-N
MW331.20 g/mol
LogP1.73
Rot. Bonds3

About N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide

N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide (PubChem CID 66976001) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide.

Molecular Properties

Compound NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
PubChem CID66976001
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC NameN-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide
SMILESCC(=O)C(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c1-8(19)14(20)18-12-7-17-4-5-21-13(12)9-2-3-10(15)11(16)6-9/h2-3,6,12-13,17H,4-5,7H2,1H3,(H,18,20)/t12-,13+/m1/s1
InChIKeyQUZJJEBBXBIXMO-OLZOCXBDSA-N
XLogP1.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide 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-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetamide;hydrochloride
CID 66975995
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]cyclopropanecarboxamide
CID 66975679
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-phenylacetamide;hydrochloride
CID 66975235
3-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]carbamoyl]benzoic acid;hydrochloride
CID 66976028
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
N-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 137159923
methyl N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]carbamate
CID 67123358
2,2-bis[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]acetic acid;hydrochloride
CID 66978414
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-[3-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]acetamide;hydrochloride
CID 141397411
[2-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methylamino]-2-oxoethyl] acetate
CID 77244146
1-[[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-3-ethylurea;hydrochloride
CID 66976464
[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 77244075

Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide?
The IUPAC name of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide (CID 66976001) is N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide.
What is the SMILES notation for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide?
The canonical SMILES for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide is CC(=O)C(=O)N[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide?
The InChIKey is QUZJJEBBXBIXMO-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c1-8(19)14(20)18-12-7-17-4-5-21-13(12)9-2-3-10(15)11(16)6-9/h2-3,6,12-13,17H,4-5,7H2,1H3,(H,18,20)/t12-,13+/m1/s1.
What are the key properties of N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide?
N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide has a molecular weight of 331.20 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-2-oxopropanamide is sourced from PubChem (CID 66976001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).