methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate

C23H24FN3O3 — CID 142592405

IUPACmethyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F
InChIInChI=1S/C23H24FN3O3/c1-13-9-16(10-14(2)25-13)22-18-7-8-30-15(3)11-21(18)27(26-22)17-5-6-20(24)19(12-17)23(28)29-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1
InChIKeyHTBRUUSSIUIQKJ-OAHLLOKOSA-N
MW409.46 g/mol
LogP3.98
Rot. Bonds3

About methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate

methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate (PubChem CID 142592405) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
PubChem CID142592405
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Namemethyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F
InChIInChI=1S/C23H24FN3O3/c1-13-9-16(10-14(2)25-13)22-18-7-8-30-15(3)11-21(18)27(26-22)17-5-6-20(24)19(12-17)23(28)29-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1
InChIKeyHTBRUUSSIUIQKJ-OAHLLOKOSA-N
XLogP3.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate with MolForge

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Related Compounds

(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
(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-1-[3-(trifluoromethoxy)phenyl]-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592495
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(6-methyl-3-pyridinyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole;hydrochloride
CID 142592340
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(4-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592536
(7R)-1-(3-chloro-4-fluorophenyl)-7-methyl-3-(3-methylsulfanylphenyl)-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 142592604
5-[(7R)-1-(4-chloro-3-fluorophenyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]pyridin-2-amine
CID 156689097
5-[(7R)-1-[3-methoxy-4-(trifluoromethyl)phenyl]-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-3-yl]-3-methylpyridin-2-amine
CID 142592338
3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906
methyl (6R)-3-(4-fluorophenyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 118878481
(6S)-1-(3-chloro-4-fluorophenyl)-3-iodo-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 142592470
methyl 2-fluoro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708416
4-[(6S)-1-(4-fluorophenyl)-6-methyl-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-3-yl]benzenesulfonamide
CID 142592346

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate (CID 142592405) is methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate is COC(=O)c1cc(-n2nc(-c3cc(C)nc(C)c3)c3c2C[C@@H](C)OCC3)ccc1F.
What is the InChIKey of methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate?
The InChIKey is HTBRUUSSIUIQKJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-13-9-16(10-14(2)25-13)22-18-7-8-30-15(3)11-21(18)27(26-22)17-5-6-20(24)19(12-17)23(28)29-4/h5-6,9-10,12,15H,7-8,11H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate?
methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate has a molecular weight of 409.46 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7R)-3-(2,6-dimethyl-4-pyridinyl)-7-methyl-4,5,7,8-tetrahydrooxepino[4,5-d]pyrazol-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 142592405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).