(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

C22H24FN3O — CID 142592496

IUPAC(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCc1cc(-c2nn(-c3ccc(F)c(C)c3)c3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H24FN3O/c1-13-9-18(5-6-20(13)23)26-21-12-16(4)27-8-7-19(21)22(25-26)17-10-14(2)24-15(3)11-17/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1
InChIKeyAFRYVIMKMMSHJL-MRXNPFEDSA-N
MW365.45 g/mol
LogP4.50
Rot. Bonds2

About (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole

(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 142592496) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID142592496
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCc1cc(-c2nn(-c3ccc(F)c(C)c3)c3c2CCO[C@H](C)C3)cc(C)n1
InChIInChI=1S/C22H24FN3O/c1-13-9-18(5-6-20(13)23)26-21-12-16(4)27-8-7-19(21)22(25-26)17-10-14(2)24-15(3)11-17/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1
InChIKeyAFRYVIMKMMSHJL-MRXNPFEDSA-N
XLogP4.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The IUPAC name of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 142592496) is (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole.
What is the SMILES notation for (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The canonical SMILES for (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is Cc1cc(-c2nn(-c3ccc(F)c(C)c3)c3c2CCO[C@H](C)C3)cc(C)n1.
What is the InChIKey of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is AFRYVIMKMMSHJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-13-9-18(5-6-20(13)23)26-21-12-16(4)27-8-7-19(21)22(25-26)17-10-14(2)24-15(3)11-17/h5-6,9-11,16H,7-8,12H2,1-4H3/t16-/m1/s1.
What are the key properties of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 365.45 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methylphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 142592496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).