1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

C27H31FN8O6 — CID 54681942

IUPAC1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)C(=O)N(C)C)CC1
InChIInChI=1S/C27H31FN8O6/c1-16-30-15-31-36(16)19-13-18(28)6-5-17(19)14-29-22(38)20-21(37)23(39)35-9-4-12-42-27(26(35)32-20)7-10-34(11-8-27)25(41)24(40)33(2)3/h5-6,13,15,37H,4,7-12,14H2,1-3H3,(H,29,38)
InChIKeyLAECSVKSVZUECO-UHFFFAOYSA-N
MW582.59 g/mol
LogP0.23
Rot. Bonds4

About 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide

1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (PubChem CID 54681942) has the molecular formula C27H31FN8O6 and a molecular weight of 582.59 g/mol. Its IUPAC name is 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.

Molecular Properties

Compound Name1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
PubChem CID54681942
Molecular FormulaC27H31FN8O6
Molecular Weight582.59 g/mol
Exact Mass582.24
IUPAC Name1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)C(=O)N(C)C)CC1
InChIInChI=1S/C27H31FN8O6/c1-16-30-15-31-36(16)19-13-18(28)6-5-17(19)14-29-22(38)20-21(37)23(39)35-9-4-12-42-27(26(35)32-20)7-10-34(11-8-27)25(41)24(40)33(2)3/h5-6,13,15,37H,4,7-12,14H2,1-3H3,(H,29,38)
InChIKeyLAECSVKSVZUECO-UHFFFAOYSA-N
XLogP0.23
TPSA164.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The IUPAC name of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide (CID 54681942) is 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide.
What is the SMILES notation for 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The canonical SMILES for 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)C(=O)N(C)C)CC1.
What is the InChIKey of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
The InChIKey is LAECSVKSVZUECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O6/c1-16-30-15-31-36(16)19-13-18(28)6-5-17(19)14-29-22(38)20-21(37)23(39)35-9-4-12-42-27(26(35)32-20)7-10-34(11-8-27)25(41)24(40)33(2)3/h5-6,13,15,37H,4,7-12,14H2,1-3H3,(H,29,38).
What are the key properties of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide?
1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-2-carboxamide is sourced from PubChem (CID 54681942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).