methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C26H29FN6O6 — CID 69495731

IUPACmethyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C1=COCCCN1C(=O)C(O)=C2C(=O)NCc1ccc(F)cc1-n1ncnc1C
InChIInChI=1S/C26H29FN6O6/c1-16-29-15-30-33(16)19-12-18(27)5-4-17(19)13-28-23(35)21-22(34)24(36)32-8-3-11-39-14-20(32)26(21)6-9-31(10-7-26)25(37)38-2/h4-5,12,14-15,34H,3,6-11,13H2,1-2H3,(H,28,35)
InChIKeyQVXXRPSQCABKHO-UHFFFAOYSA-N
MW540.55 g/mol
LogP2.10
Rot. Bonds4

About methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 69495731) has the molecular formula C26H29FN6O6 and a molecular weight of 540.55 g/mol. Its IUPAC name is methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
PubChem CID69495731
Molecular FormulaC26H29FN6O6
Molecular Weight540.55 g/mol
Exact Mass540.21
IUPAC Namemethyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)C1=COCCCN1C(=O)C(O)=C2C(=O)NCc1ccc(F)cc1-n1ncnc1C
InChIInChI=1S/C26H29FN6O6/c1-16-29-15-30-33(16)19-12-18(27)5-4-17(19)13-28-23(35)21-22(34)24(36)32-8-3-11-39-14-20(32)26(21)6-9-31(10-7-26)25(37)38-2/h4-5,12,14-15,34H,3,6-11,13H2,1-2H3,(H,28,35)
InChIKeyQVXXRPSQCABKHO-UHFFFAOYSA-N
XLogP2.10
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The IUPAC name of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 69495731) is methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The canonical SMILES for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)C1=COCCCN1C(=O)C(O)=C2C(=O)NCc1ccc(F)cc1-n1ncnc1C.
What is the InChIKey of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The InChIKey is QVXXRPSQCABKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O6/c1-16-29-15-30-33(16)19-12-18(27)5-4-17(19)13-28-23(35)21-22(34)24(36)32-8-3-11-39-14-20(32)26(21)6-9-31(10-7-26)25(37)38-2/h4-5,12,14-15,34H,3,6-11,13H2,1-2H3,(H,28,35).
What are the key properties of methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 540.55 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-8-hydroxy-7-oxospiro[4,5-dihydro-3H-pyrido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 69495731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).