1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide

C28H32FN7O6 — CID 91212798

IUPAC1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)C1C(=O)C(=O)N2CCCOC=C2C12CCN(C(=O)C(=O)N(C)C)CC2
InChIInChI=1S/C28H32FN7O6/c1-17-31-16-32-36(17)20-13-19(29)6-5-18(20)14-30-24(38)22-23(37)25(39)35-9-4-12-42-15-21(35)28(22)7-10-34(11-8-28)27(41)26(40)33(2)3/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H,30,38)
InChIKeyDXUYWJZJJIRRTH-UHFFFAOYSA-N
MW581.61 g/mol
LogP0.32
Rot. Bonds4

About 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide

1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide (PubChem CID 91212798) has the molecular formula C28H32FN7O6 and a molecular weight of 581.61 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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide.

Molecular Properties

Compound Name1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide
PubChem CID91212798
Molecular FormulaC28H32FN7O6
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC Name1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)C1C(=O)C(=O)N2CCCOC=C2C12CCN(C(=O)C(=O)N(C)C)CC2
InChIInChI=1S/C28H32FN7O6/c1-17-31-16-32-36(17)20-13-19(29)6-5-18(20)14-30-24(38)22-23(37)25(39)35-9-4-12-42-15-21(35)28(22)7-10-34(11-8-28)27(41)26(40)33(2)3/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H,30,38)
InChIKeyDXUYWJZJJIRRTH-UHFFFAOYSA-N
XLogP0.32
TPSA147.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide?
The IUPAC name of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide (CID 91212798) is 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide?
The canonical SMILES for 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)C1C(=O)C(=O)N2CCCOC=C2C12CCN(C(=O)C(=O)N(C)C)CC2.
What is the InChIKey of 1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide?
The InChIKey is DXUYWJZJJIRRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O6/c1-17-31-16-32-36(17)20-13-19(29)6-5-18(20)14-30-24(38)22-23(37)25(39)35-9-4-12-42-15-21(35)28(22)7-10-34(11-8-28)27(41)26(40)33(2)3/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H,30,38).
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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide?
1'-[2-(dimethylamino)-2-oxoacetyl]-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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]-7,8-dioxospiro[3,4,5,9-tetrahydropyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-9-carboxamide is sourced from PubChem (CID 91212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).