methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

C18H18FN3O3 — CID 121358773

IUPACmethyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cn[nH]c21
InChIInChI=1S/C18H18FN3O3/c1-18(2)10-22(16(23)11-4-6-12(19)7-5-11)9-13(17(24)25-3)15-14(18)8-20-21-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNUCLZXYSTWAFHU-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.50
Rot. Bonds2

About methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate

methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (PubChem CID 121358773) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
PubChem CID121358773
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Namemethyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate
SMILESCOC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cn[nH]c21
InChIInChI=1S/C18H18FN3O3/c1-18(2)10-22(16(23)11-4-6-12(19)7-5-11)9-13(17(24)25-3)15-14(18)8-20-21-15/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyNUCLZXYSTWAFHU-UHFFFAOYSA-N
XLogP2.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The IUPAC name of methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate (CID 121358773) is methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The canonical SMILES for methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is COC(=O)C1=CN(C(=O)c2ccc(F)cc2)CC(C)(C)c2cn[nH]c21.
What is the InChIKey of methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
The InChIKey is NUCLZXYSTWAFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-18(2)10-22(16(23)11-4-6-12(19)7-5-11)9-13(17(24)25-3)15-14(18)8-20-21-15/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate?
methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorobenzoyl)-4,4-dimethyl-1,5-dihydropyrazolo[4,5-d]azepine-8-carboxylate is sourced from PubChem (CID 121358773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).