N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid

C25H27F3N4O3 — CID 166302757

IUPACN-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(NCc3cc4n(n3)CCCO4)cccc2C(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.C2HF3O2/c1-26-15-20(17-7-3-2-4-8-17)19-9-5-10-22(21(19)16-26)24-14-18-13-23-27(25-18)11-6-12-28-23;3-2(4,5)1(6)7/h2-5,7-10,13,20,24H,6,11-12,14-16H2,1H3;(H,6,7)
InChIKeyQDJJMIVNYAQXTN-UHFFFAOYSA-N
MW488.51 g/mol
LogP4.49
Rot. Bonds4

About N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid

N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 166302757) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid
PubChem CID166302757
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC NameN-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCN1Cc2c(NCc3cc4n(n3)CCCO4)cccc2C(c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.C2HF3O2/c1-26-15-20(17-7-3-2-4-8-17)19-9-5-10-22(21(19)16-26)24-14-18-13-23-27(25-18)11-6-12-28-23;3-2(4,5)1(6)7/h2-5,7-10,13,20,24H,6,11-12,14-16H2,1H3;(H,6,7)
InChIKeyQDJJMIVNYAQXTN-UHFFFAOYSA-N
XLogP4.49
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid (CID 166302757) is N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid is CN1Cc2c(NCc3cc4n(n3)CCCO4)cccc2C(c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QDJJMIVNYAQXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C2HF3O2/c1-26-15-20(17-7-3-2-4-8-17)19-9-5-10-22(21(19)16-26)24-14-18-13-23-27(25-18)11-6-12-28-23;3-2(4,5)1(6)7/h2-5,7-10,13,20,24H,6,11-12,14-16H2,1H3;(H,6,7).
What are the key properties of N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid?
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166302757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).