1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

C26H25F3N6O4 — CID 71084486

IUPAC1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C2CC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C26H25F3N6O4/c1-14-9-15-16(23(37)35(13-26(27,28)29)12-18(15)17-11-31-33-21(14)17)10-20(36)34-7-4-25(5-8-34)19-3-2-6-30-22(19)32-24(38)39-25/h2-3,6,9,11,16H,4-5,7-8,10,12-13H2,1H3,(H,31,33)(H,30,32,38)
InChIKeyNLKBLTCAQPCLCQ-UHFFFAOYSA-N
MW542.52 g/mol
LogP3.72
Rot. Bonds3

About 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one

1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (PubChem CID 71084486) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
PubChem CID71084486
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C2CC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12
InChIInChI=1S/C26H25F3N6O4/c1-14-9-15-16(23(37)35(13-26(27,28)29)12-18(15)17-11-31-33-21(14)17)10-20(36)34-7-4-25(5-8-34)19-3-2-6-30-22(19)32-24(38)39-25/h2-3,6,9,11,16H,4-5,7-8,10,12-13H2,1H3,(H,31,33)(H,30,32,38)
InChIKeyNLKBLTCAQPCLCQ-UHFFFAOYSA-N
XLogP3.72
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one (CID 71084486) is 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)C2CC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc12.
What is the InChIKey of 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
The InChIKey is NLKBLTCAQPCLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-14-9-15-16(23(37)35(13-26(27,28)29)12-18(15)17-11-31-33-21(14)17)10-20(36)34-7-4-25(5-8-34)19-3-2-6-30-22(19)32-24(38)39-25/h2-3,6,9,11,16H,4-5,7-8,10,12-13H2,1H3,(H,31,33)(H,30,32,38).
What are the key properties of 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one?
1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one has a molecular weight of 542.52 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-[4-methyl-7-oxo-8-(2,2,2-trifluoroethyl)-6,9-dihydro-3H-pyrazolo[5,4-h]isoquinolin-6-yl]acetyl]spiro[1H-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 71084486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).