[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C24H24F6N4O2 — CID 140700382

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C3=CC4CCC(C3)N4)cc2C1
InChIInChI=1S/C24H24F6N4O2/c25-23(26,27)16-6-14(7-17(10-16)24(28,29)30)13-36-22(35)33-4-1-5-34-20(12-33)11-21(32-34)15-8-18-2-3-19(9-15)31-18/h6-8,10-11,18-19,31H,1-5,9,12-13H2
InChIKeyPRLNOSFYJSVSCH-UHFFFAOYSA-N
MW514.47 g/mol
LogP5.37
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 140700382) has the molecular formula C24H24F6N4O2 and a molecular weight of 514.47 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID140700382
Molecular FormulaC24H24F6N4O2
Molecular Weight514.47 g/mol
Exact Mass514.18
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C3=CC4CCC(C3)N4)cc2C1
InChIInChI=1S/C24H24F6N4O2/c25-23(26,27)16-6-14(7-17(10-16)24(28,29)30)13-36-22(35)33-4-1-5-34-20(12-33)11-21(32-34)15-8-18-2-3-19(9-15)31-18/h6-8,10-11,18-19,31H,1-5,9,12-13H2
InChIKeyPRLNOSFYJSVSCH-UHFFFAOYSA-N
XLogP5.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 140700382) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCn2nc(C3=CC4CCC(C3)N4)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is PRLNOSFYJSVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N4O2/c25-23(26,27)16-6-14(7-17(10-16)24(28,29)30)13-36-22(35)33-4-1-5-34-20(12-33)11-21(32-34)15-8-18-2-3-19(9-15)31-18/h6-8,10-11,18-19,31H,1-5,9,12-13H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 514.47 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 140700382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).