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

C24H30FN3O3 — CID 121358714

IUPACpropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)Cc1[nH]nc2c1C(C)(C)CN(C(=O)c1cccc(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C24H30FN3O3/c1-14(2)10-19-20-21(27-26-19)18(23(30)31-15(3)4)12-28(13-24(20,5)6)22(29)16-8-7-9-17(25)11-16/h7-9,11-12,14-15H,10,13H2,1-6H3,(H,26,27)
InChIKeyDUUHKXJAHRYDTN-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.47
Rot. Bonds5

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

propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (PubChem CID 121358714) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
PubChem CID121358714
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Namepropan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
SMILESCC(C)Cc1[nH]nc2c1C(C)(C)CN(C(=O)c1cccc(F)c1)C=C2C(=O)OC(C)C
InChIInChI=1S/C24H30FN3O3/c1-14(2)10-19-20-21(27-26-19)18(23(30)31-15(3)4)12-28(13-24(20,5)6)22(29)16-8-7-9-17(25)11-16/h7-9,11-12,14-15H,10,13H2,1-6H3,(H,26,27)
InChIKeyDUUHKXJAHRYDTN-UHFFFAOYSA-N
XLogP4.47
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate (CID 121358714) is propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is CC(C)Cc1[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)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
The InChIKey is DUUHKXJAHRYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-14(2)10-19-20-21(27-26-19)18(23(30)31-15(3)4)12-28(13-24(20,5)6)22(29)16-8-7-9-17(25)11-16/h7-9,11-12,14-15H,10,13H2,1-6H3,(H,26,27).
What are the key properties of propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate?
propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(3-fluorobenzoyl)-4,4-dimethyl-3-(2-methylpropyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate is sourced from PubChem (CID 121358714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).