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

C18H19ClFN3O3 — CID 141397286

IUPACN-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide
SMILESCN(O[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1
InChIInChI=1S/C18H19ClFN3O3/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/t16-,17+/m1/s1
InChIKeyCAPCEYOMXAWCFV-SJORKVTESA-N
MW379.82 g/mol
LogP2.61
Rot. Bonds4

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

N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide (PubChem CID 141397286) has the molecular formula C18H19ClFN3O3 and a molecular weight of 379.82 g/mol. Its IUPAC name is N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide
PubChem CID141397286
Molecular FormulaC18H19ClFN3O3
Molecular Weight379.82 g/mol
Exact Mass379.11
IUPAC NameN-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide
SMILESCN(O[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1
InChIInChI=1S/C18H19ClFN3O3/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/t16-,17+/m1/s1
InChIKeyCAPCEYOMXAWCFV-SJORKVTESA-N
XLogP2.61
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.82
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride
CID 141397432
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
7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 66976730
(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
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-[[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]-3-(methylsulfanylamino)pyridine-2-carboxamide
CID 87279098
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 66976489
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide (CID 141397286) is N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide is CN(O[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C(=O)c1cccnc1.
What is the InChIKey of N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide?
The InChIKey is CAPCEYOMXAWCFV-SJORKVTESA-N. The full InChI is InChI=1S/C18H19ClFN3O3/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/t16-,17+/m1/s1.
What are the key properties of N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide?
N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide has a molecular weight of 379.82 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 141397286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).