(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate

C19H24F3N3O3S — CID 87332198

IUPAC(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate
SMILESCC1CN(Cc2ccccc2)CCc2c1nn(C(C)C)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O3S/c1-13(2)25-18(28-29(26,27)19(20,21)22)16-9-10-24(11-14(3)17(16)23-25)12-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyDFIWDGBSFGFXNH-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.85
Rot. Bonds5

About (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate

(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate (PubChem CID 87332198) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate
PubChem CID87332198
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate
SMILESCC1CN(Cc2ccccc2)CCc2c1nn(C(C)C)c2OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H24F3N3O3S/c1-13(2)25-18(28-29(26,27)19(20,21)22)16-9-10-24(11-14(3)17(16)23-25)12-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3
InChIKeyDFIWDGBSFGFXNH-UHFFFAOYSA-N
XLogP3.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate (CID 87332198) is (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate is CC1CN(Cc2ccccc2)CCc2c1nn(C(C)C)c2OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate?
The InChIKey is DFIWDGBSFGFXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-13(2)25-18(28-29(26,27)19(20,21)22)16-9-10-24(11-14(3)17(16)23-25)12-15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate?
(6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate has a molecular weight of 431.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-8-methyl-2-propan-2-yl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 87332198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).