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

C26H31FN8O5 — CID 54681933

IUPAC2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C26H31FN8O5/c1-16-29-15-30-35(16)19-13-18(27)6-5-17(19)14-28-22(37)20-21(36)23(38)34-9-4-12-40-26(24(34)31-20)7-10-33(11-8-26)25(39)32(2)3/h5-6,13,15,36H,4,7-12,14H2,1-3H3,(H,28,37)
InChIKeyMVGUVZBTCZGVKP-UHFFFAOYSA-N
MW554.58 g/mol
LogP1.30
Rot. Bonds4

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

2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide (PubChem CID 54681933) has the molecular formula C26H31FN8O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide.

Molecular Properties

Compound Name2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide
PubChem CID54681933
Molecular FormulaC26H31FN8O5
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C26H31FN8O5/c1-16-29-15-30-35(16)19-13-18(27)6-5-17(19)14-28-22(37)20-21(36)23(38)34-9-4-12-40-26(24(34)31-20)7-10-33(11-8-26)25(39)32(2)3/h5-6,13,15,36H,4,7-12,14H2,1-3H3,(H,28,37)
InChIKeyMVGUVZBTCZGVKP-UHFFFAOYSA-N
XLogP1.30
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?
The IUPAC name of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide (CID 54681933) is 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide.
What is the SMILES notation for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?
The canonical SMILES for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)N(C)C)CC1.
What is the InChIKey of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?
The InChIKey is MVGUVZBTCZGVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O5/c1-16-29-15-30-35(16)19-13-18(27)6-5-17(19)14-28-22(37)20-21(36)23(38)34-9-4-12-40-26(24(34)31-20)7-10-33(11-8-26)25(39)32(2)3/h5-6,13,15,36H,4,7-12,14H2,1-3H3,(H,28,37).
What are the key properties of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?
2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide has a molecular weight of 554.58 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide is sourced from PubChem (CID 54681933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).