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

C19H18ClFN4O3 — CID 141397474

IUPAC3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccnc2O[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(F)c2)=NN1
InChIInChI=1S/C19H18ClFN4O3/c20-13-4-3-11(8-14(13)21)18-16(10-22-6-7-27-18)28-19-12(2-1-5-23-19)15-9-17(26)25-24-15/h1-5,8,16,18,22H,6-7,9-10H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyOEOIFORMQMXEQQ-FUHWJXTLSA-N
MW404.83 g/mol
LogP2.21
Rot. Bonds4

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

3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one (PubChem CID 141397474) has the molecular formula C19H18ClFN4O3 and a molecular weight of 404.83 g/mol. Its IUPAC name is 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one
PubChem CID141397474
Molecular FormulaC19H18ClFN4O3
Molecular Weight404.83 g/mol
Exact Mass404.11
IUPAC Name3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cccnc2O[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(F)c2)=NN1
InChIInChI=1S/C19H18ClFN4O3/c20-13-4-3-11(8-14(13)21)18-16(10-22-6-7-27-18)28-19-12(2-1-5-23-19)15-9-17(26)25-24-15/h1-5,8,16,18,22H,6-7,9-10H2,(H,25,26)/t16-,18+/m0/s1
InChIKeyOEOIFORMQMXEQQ-FUHWJXTLSA-N
XLogP2.21
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

7-(4-chloro-3-fluorophenyl)-6-[[3-(2H-tetrazol-5-yl)-2-pyridinyl]oxy]-1,4-oxazepane
CID 66976730
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
3-[6-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methoxy]-2-pyridinyl]-1,4-dihydropyrazol-5-one
CID 141397368
1-[7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)pyridin-2-one;hydrochloride
CID 141397302
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
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-[(3-chloro-2-pyridinyl)oxy]acetamide;hydrochloride
CID 66976041
N-[[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide
CID 141397286
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrimidin-2-amine;hydrochloride
CID 66976897
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
N-[[7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-N-methylpyridine-3-carboxamide;hydrochloride
CID 141397432
N-[(6R,7S)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]acetamide
CID 66976115

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one (CID 141397474) is 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one is O=C1CC(c2cccnc2O[C@H]2CNCCO[C@@H]2c2ccc(Cl)c(F)c2)=NN1.
What is the InChIKey of 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one?
The InChIKey is OEOIFORMQMXEQQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H18ClFN4O3/c20-13-4-3-11(8-14(13)21)18-16(10-22-6-7-27-18)28-19-12(2-1-5-23-19)15-9-17(26)25-24-15/h1-5,8,16,18,22H,6-7,9-10H2,(H,25,26)/t16-,18+/m0/s1.
What are the key properties of 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one?
3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one has a molecular weight of 404.83 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]oxy]-3-pyridinyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141397474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).