1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

C25H31FN8O6S — CID 54681938

IUPAC1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C25H31FN8O6S/c1-16-28-15-29-34(16)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)33-10-11-40-14-25(24(33)30-20)6-8-32(9-7-25)41(38,39)31(2)3/h4-5,12,15,35H,6-11,13-14H2,1-3H3,(H,27,36)
InChIKeyVPPNCWRIRSGKTI-UHFFFAOYSA-N
MW590.64 g/mol
LogP0.08
Rot. Bonds6

About 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (PubChem CID 54681938) has the molecular formula C25H31FN8O6S and a molecular weight of 590.64 g/mol. Its IUPAC name is 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
PubChem CID54681938
Molecular FormulaC25H31FN8O6S
Molecular Weight590.64 g/mol
Exact Mass590.21
IUPAC Name1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C25H31FN8O6S/c1-16-28-15-29-34(16)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)33-10-11-40-14-25(24(33)30-20)6-8-32(9-7-25)41(38,39)31(2)3/h4-5,12,15,35H,6-11,13-14H2,1-3H3,(H,27,36)
InChIKeyVPPNCWRIRSGKTI-UHFFFAOYSA-N
XLogP0.08
TPSA164.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.64
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (CID 54681938) is 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The InChIKey is VPPNCWRIRSGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O6S/c1-16-28-15-29-34(16)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)33-10-11-40-14-25(24(33)30-20)6-8-32(9-7-25)41(38,39)31(2)3/h4-5,12,15,35H,6-11,13-14H2,1-3H3,(H,27,36).
What are the key properties of 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide has a molecular weight of 590.64 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(dimethylsulfamoyl)-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).