propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

C23H28FN3O4 — CID 121358881

IUPACpropan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCOCCc1[nH]nc2c1C(C)(C)CN(C(=O)c1cccc(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C23H28FN3O4/c1-14(2)31-22(29)17-12-27(21(28)15-7-6-8-16(24)11-15)13-23(3,4)19-18(9-10-30-5)25-26-20(17)19/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,25,26)
InChIKeyJEFNYCKEFKUYCH-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.46
Rot. Bonds6

About propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate

propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358881) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358881
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Namepropan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCOCCc1[nH]nc2c1C(C)(C)CN(C(=O)c1cccc(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C23H28FN3O4/c1-14(2)31-22(29)17-12-27(21(28)15-7-6-8-16(24)11-15)13-23(3,4)19-18(9-10-30-5)25-26-20(17)19/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,25,26)
InChIKeyJEFNYCKEFKUYCH-UHFFFAOYSA-N
XLogP3.46
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358881) is propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is COCCc1[nH]nc2c1C(C)(C)CN(C(=O)c1cccc(F)c1)C=C2C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is JEFNYCKEFKUYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-14(2)31-22(29)17-12-27(21(28)15-7-6-8-16(24)11-15)13-23(3,4)19-18(9-10-30-5)25-26-20(17)19/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,25,26).
What are the key properties of propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3-fluorobenzoyl)-3-(2-methoxyethyl)-4,4-dimethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).