2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide

C18H18ClFN4O3 — CID 67378145

IUPAC2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide
SMILESO=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H18ClFN4O3/c19-14-9-12(20)1-2-15(14)24-6-4-16(22-24)21-17(25)8-11-3-5-23-13(7-11)10-27-18(23)26/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,21,22,25)/t11-,13+/m0/s1
InChIKeyMNHDAVCFXOJUOO-WCQYABFASA-N
MW392.82 g/mol
LogP3.22
Rot. Bonds4

About 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide

2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide (PubChem CID 67378145) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide
PubChem CID67378145
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide
SMILESO=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccc(F)cc2Cl)n1
InChIInChI=1S/C18H18ClFN4O3/c19-14-9-12(20)1-2-15(14)24-6-4-16(22-24)21-17(25)8-11-3-5-23-13(7-11)10-27-18(23)26/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,21,22,25)/t11-,13+/m0/s1
InChIKeyMNHDAVCFXOJUOO-WCQYABFASA-N
XLogP3.22
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide with MolForge

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Related Compounds

2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chlorophenyl)pyrazol-3-yl]acetamide
CID 58442875
N-[5-(3-chlorophenyl)-2-pyridinyl]-2-(3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl)acetamide
CID 46196221
N-[1-(2-chlorophenyl)pyrazol-3-yl]-2-[(2R,4S)-2-(hydroxymethyl)piperidin-4-yl]acetamide
CID 70889256
N-[5-(3,5-difluorophenyl)-2-pyridinyl]-2-(1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl)acetamide
CID 67400246
1-(2-chloro-4-fluorophenyl)-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79397443
N-(2-chloro-4-fluorophenyl)-2-piperidin-3-ylacetamide
CID 62676653
3-[1-[2-(2-chloro-4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
CID 3770594
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691
N-(2,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 110863603
9-amino-N-[1-(2-chlorophenyl)pyrazol-3-yl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120993023
N-(2-chloro-4-fluorophenyl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]acetamide
CID 154844041
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568

Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide (CID 67378145) is 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide is O=C(C[C@H]1CCN2C(=O)OC[C@H]2C1)Nc1ccn(-c2ccc(F)cc2Cl)n1.
What is the InChIKey of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide?
The InChIKey is MNHDAVCFXOJUOO-WCQYABFASA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c19-14-9-12(20)1-2-15(14)24-6-4-16(22-24)21-17(25)8-11-3-5-23-13(7-11)10-27-18(23)26/h1-2,4,6,9,11,13H,3,5,7-8,10H2,(H,21,22,25)/t11-,13+/m0/s1.
What are the key properties of 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide?
2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide has a molecular weight of 392.82 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-7-yl]-N-[1-(2-chloro-4-fluorophenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 67378145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).