3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one

C20H20ClFN4O3 — CID 141397368

IUPAC3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccc(OC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)n2)=NN1
InChIInChI=1S/C20H20ClFN4O3/c21-14-5-4-12(8-15(14)22)20-13(10-23-6-7-28-20)11-29-19-3-1-2-16(24-19)17-9-18(27)26-25-17/h1-5,8,13,20,23H,6-7,9-11H2,(H,26,27)/t13-,20-/m0/s1
InChIKeyRHVXISBWCWLENK-RBZFPXEDSA-N
MW418.86 g/mol
LogP2.45
Rot. Bonds5

About 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one

3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one (PubChem CID 141397368) has the molecular formula C20H20ClFN4O3 and a molecular weight of 418.86 g/mol. Its IUPAC name is 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one
PubChem CID141397368
Molecular FormulaC20H20ClFN4O3
Molecular Weight418.86 g/mol
Exact Mass418.12
IUPAC Name3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccc(OC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)n2)=NN1
InChIInChI=1S/C20H20ClFN4O3/c21-14-5-4-12(8-15(14)22)20-13(10-23-6-7-28-20)11-29-19-3-1-2-16(24-19)17-9-18(27)26-25-17/h1-5,8,13,20,23H,6-7,9-11H2,(H,26,27)/t13-,20-/m0/s1
InChIKeyRHVXISBWCWLENK-RBZFPXEDSA-N
XLogP2.45
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one with MolForge

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Related Compounds

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
CID 141397462
3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one
CID 141397474
7-(3,4-dichlorophenyl)-6-(phenoxymethyl)-1,4-oxazepane
CID 67123313
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
CID 67123276
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
(6S)-7-(4-chloro-3-fluorophenyl)-6-pyridin-2-yloxy-1,4-oxazepane
CID 67124171
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-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
1-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridin-2-one
CID 137091886
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-(2-methoxyethoxy)acetamide;hydrochloride
CID 66976544
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,1-difluoromethanesulfonamide
CID 66976020
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 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one (CID 141397368) is 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one is O=C1CC(c2cccc(OC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)n2)=NN1.
What is the InChIKey of 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one?
The InChIKey is RHVXISBWCWLENK-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H20ClFN4O3/c21-14-5-4-12(8-15(14)22)20-13(10-23-6-7-28-20)11-29-19-3-1-2-16(24-19)17-9-18(27)26-25-17/h1-5,8,13,20,23H,6-7,9-11H2,(H,26,27)/t13-,20-/m0/s1.
What are the key properties of 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one?
3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one has a molecular weight of 418.86 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).