N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride

C18H20Cl2FN3O3 — CID 141397432

IUPACN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride
SMILESCN(OC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1.Cl
InChIInChI=1S/C18H19ClFN3O3.ClH/c1-23(18(24)13-3-2-6-21-10-13)26-16-11-22-7-8-25-17(16)12-4-5-14(19)15(20)9-12;/h2-6,9-10,16-17,22H,7-8,11H2,1H3;1H
InChIKeyVCFFCPDJVIKRLR-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.03
Rot. Bonds4

About N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride

N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride (PubChem CID 141397432) has the molecular formula C18H20Cl2FN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride
PubChem CID141397432
Molecular FormulaC18H20Cl2FN3O3
Molecular Weight416.28 g/mol
Exact Mass415.09
IUPAC NameN-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride
SMILESCN(OC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1.Cl
InChIInChI=1S/C18H19ClFN3O3.ClH/c1-23(18(24)13-3-2-6-21-10-13)26-16-11-22-7-8-25-17(16)12-4-5-14(19)15(20)9-12;/h2-6,9-10,16-17,22H,7-8,11H2,1H3;1H
InChIKeyVCFFCPDJVIKRLR-UHFFFAOYSA-N
XLogP3.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide
CID 141397286
2-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]pyridine-3-carboxylic acid;hydrochloride
CID 66976449
(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
CID 67124171
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115
(6R,7R)-7-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975964
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 66976730
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one
CID 141397474
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 77244378
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 66976362

Frequently Asked Questions

What is the IUPAC name of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride (CID 141397432) is N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride is CN(OC1CNCCOC1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1.Cl.
What is the InChIKey of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride?
The InChIKey is VCFFCPDJVIKRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O3.ClH/c1-23(18(24)13-3-2-6-21-10-13)26-16-11-22-7-8-25-17(16)12-4-5-14(19)15(20)9-12;/h2-6,9-10,16-17,22H,7-8,11H2,1H3;1H.
What are the key properties of N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride?
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride has a molecular weight of 416.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 141397432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).