1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C34H39BFN5O3 — CID 160989899

IUPAC1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.O=C1CC2CNCCN2c2cc(-c3cccc(F)c3)ccc2N1
InChIInChI=1S/C18H18FN3O.C16H21BN2O2/c19-14-3-1-2-12(8-14)13-4-5-16-17(9-13)22-7-6-20-11-15(22)10-18(23)21-16;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h1-5,8-9,15,20H,6-7,10-11H2,(H,21,23);5-10,12H,11H2,1-4H3
InChIKeyTUMCEFAILQSDAY-UHFFFAOYSA-N
MW595.53 g/mol
LogP4.84
Rot. Bonds4

About 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 160989899) has the molecular formula C34H39BFN5O3 and a molecular weight of 595.53 g/mol. Its IUPAC name is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID160989899
Molecular FormulaC34H39BFN5O3
Molecular Weight595.53 g/mol
Exact Mass595.31
IUPAC Name1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESCC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.O=C1CC2CNCCN2c2cc(-c3cccc(F)c3)ccc2N1
InChIInChI=1S/C18H18FN3O.C16H21BN2O2/c19-14-3-1-2-12(8-14)13-4-5-16-17(9-13)22-7-6-20-11-15(22)10-18(23)21-16;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h1-5,8-9,15,20H,6-7,10-11H2,(H,21,23);5-10,12H,11H2,1-4H3
InChIKeyTUMCEFAILQSDAY-UHFFFAOYSA-N
XLogP4.84
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 160989899) is 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.O=C1CC2CNCCN2c2cc(-c3cccc(F)c3)ccc2N1.
What is the InChIKey of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is TUMCEFAILQSDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O.C16H21BN2O2/c19-14-3-1-2-12(8-14)13-4-5-16-17(9-13)22-7-6-20-11-15(22)10-18(23)21-16;1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h1-5,8-9,15,20H,6-7,10-11H2,(H,21,23);5-10,12H,11H2,1-4H3.
What are the key properties of 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 595.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;10-(3-fluorophenyl)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 160989899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).