benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C32H33FN6O6 — CID 69495868

IUPACbenzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)C1=C(O)C(=O)N2CCOCC=C2C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C32H33FN6O6/c1-21-35-20-36-39(21)25-17-24(33)8-7-23(25)18-34-29(41)27-28(40)30(42)38-14-16-44-15-9-26(38)32(27)10-12-37(13-11-32)31(43)45-19-22-5-3-2-4-6-22/h2-9,17,20,40H,10-16,18-19H2,1H3,(H,34,41)
InChIKeyRSLVBLVWJASEGT-UHFFFAOYSA-N
MW616.65 g/mol
LogP3.32
Rot. Bonds6

About benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 69495868) has the molecular formula C32H33FN6O6 and a molecular weight of 616.65 g/mol. Its IUPAC name is benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
PubChem CID69495868
Molecular FormulaC32H33FN6O6
Molecular Weight616.65 g/mol
Exact Mass616.24
IUPAC Namebenzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)C1=C(O)C(=O)N2CCOCC=C2C12CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C32H33FN6O6/c1-21-35-20-36-39(21)25-17-24(33)8-7-23(25)18-34-29(41)27-28(40)30(42)38-14-16-44-15-9-26(38)32(27)10-12-37(13-11-32)31(43)45-19-22-5-3-2-4-6-22/h2-9,17,20,40H,10-16,18-19H2,1H3,(H,34,41)
InChIKeyRSLVBLVWJASEGT-UHFFFAOYSA-N
XLogP3.32
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.65
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 69495868) is benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is Cc1ncnn1-c1cc(F)ccc1CNC(=O)C1=C(O)C(=O)N2CCOCC=C2C12CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The InChIKey is RSLVBLVWJASEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O6/c1-21-35-20-36-39(21)25-17-24(33)8-7-23(25)18-34-29(41)27-28(40)30(42)38-14-16-44-15-9-26(38)32(27)10-12-37(13-11-32)31(43)45-19-22-5-3-2-4-6-22/h2-9,17,20,40H,10-16,18-19H2,1H3,(H,34,41).
What are the key properties of benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 616.65 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-2H-pyrido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 69495868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).