1'-acetyl-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

C25H28FN7O5 — CID 54681931

IUPAC1'-acetyl-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
SMILESCC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O
InChIInChI=1S/C25H28FN7O5/c1-15-28-14-29-33(15)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)32-8-3-11-38-25(24(32)30-20)6-9-31(10-7-25)16(2)34/h4-5,12,14,35H,3,6-11,13H2,1-2H3,(H,27,36)
InChIKeyPQQFVLOYNAATOR-UHFFFAOYSA-N
MW525.54 g/mol
LogP1.17
Rot. Bonds4

About 1'-acetyl-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'-acetyl-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 54681931) has the molecular formula C25H28FN7O5 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1'-acetyl-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'-acetyl-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 CID54681931
Molecular FormulaC25H28FN7O5
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name1'-acetyl-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
SMILESCC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O
InChIInChI=1S/C25H28FN7O5/c1-15-28-14-29-33(15)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)32-8-3-11-38-25(24(32)30-20)6-9-31(10-7-25)16(2)34/h4-5,12,14,35H,3,6-11,13H2,1-2H3,(H,27,36)
InChIKeyPQQFVLOYNAATOR-UHFFFAOYSA-N
XLogP1.17
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1'-acetyl-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'-acetyl-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'-acetyl-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 54681931) is 1'-acetyl-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'-acetyl-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'-acetyl-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 CC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2-n2ncnc2C)c(O)c1=O.
What is the InChIKey of 1'-acetyl-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 PQQFVLOYNAATOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O5/c1-15-28-14-29-33(15)19-12-18(26)5-4-17(19)13-27-22(36)20-21(35)23(37)32-8-3-11-38-25(24(32)30-20)6-9-31(10-7-25)16(2)34/h4-5,12,14,35H,3,6-11,13H2,1-2H3,(H,27,36).
What are the key properties of 1'-acetyl-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'-acetyl-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 525.54 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-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 54681931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).