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

C22H24FN3O2 — CID 142592596

IUPAC(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCOc1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F
InChIInChI=1S/C22H24FN3O2/c1-13-9-16(10-14(2)24-13)22-18-7-8-28-15(3)11-20(18)26(25-22)17-5-6-19(23)21(12-17)27-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1
InChIKeyUOCITDCWFKUNGU-OAHLLOKOSA-N
MW381.45 g/mol
LogP4.20
Rot. Bonds3

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

(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 142592596) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-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-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID142592596
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCOc1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F
InChIInChI=1S/C22H24FN3O2/c1-13-9-16(10-14(2)24-13)22-18-7-8-28-15(3)11-20(18)26(25-22)17-5-6-19(23)21(12-17)27-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1
InChIKeyUOCITDCWFKUNGU-OAHLLOKOSA-N
XLogP4.20
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-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-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 142592596) is (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is COc1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F.
What is the InChIKey of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is UOCITDCWFKUNGU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-13-9-16(10-14(2)24-13)22-18-7-8-28-15(3)11-20(18)26(25-22)17-5-6-19(23)21(12-17)27-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1.
What are the key properties of (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole?
(7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 381.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3-(2,6-dimethyl-4-pyridinyl)-1-(4-fluoro-3-methoxyphenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 142592596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).