[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate

C24H30FN3O4 — CID 135122628

IUPAC[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate
SMILESCCc1nn(C[C@H](C)COC(=O)c2cccc(F)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-3-19-21-20(12-24(15-26-22(21)29)7-9-31-10-8-24)28(27-19)13-16(2)14-32-23(30)17-5-4-6-18(25)11-17/h4-6,11,16H,3,7-10,12-15H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyBDKZHDWXONRACA-INIZCTEOSA-N
MW443.52 g/mol
LogP3.16
Rot. Bonds6

About [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate

[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate (PubChem CID 135122628) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate
PubChem CID135122628
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate
SMILESCCc1nn(C[C@H](C)COC(=O)c2cccc(F)c2)c2c1C(=O)NCC1(CCOCC1)C2
InChIInChI=1S/C24H30FN3O4/c1-3-19-21-20(12-24(15-26-22(21)29)7-9-31-10-8-24)28(27-19)13-16(2)14-32-23(30)17-5-4-6-18(25)11-17/h4-6,11,16H,3,7-10,12-15H2,1-2H3,(H,26,29)/t16-/m0/s1
InChIKeyBDKZHDWXONRACA-INIZCTEOSA-N
XLogP3.16
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate?
The IUPAC name of [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate (CID 135122628) is [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate is CCc1nn(C[C@H](C)COC(=O)c2cccc(F)c2)c2c1C(=O)NCC1(CCOCC1)C2.
What is the InChIKey of [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate?
The InChIKey is BDKZHDWXONRACA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-3-19-21-20(12-24(15-26-22(21)29)7-9-31-10-8-24)28(27-19)13-16(2)14-32-23(30)17-5-4-6-18(25)11-17/h4-6,11,16H,3,7-10,12-15H2,1-2H3,(H,26,29)/t16-/m0/s1.
What are the key properties of [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate?
[(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate has a molecular weight of 443.52 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 3-fluorobenzoate is sourced from PubChem (CID 135122628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).