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

C31H32FN7O6 — CID 54681921

IUPACbenzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H32FN7O6/c1-20-34-19-35-39(20)24-16-23(32)9-8-22(24)17-33-27(41)25-26(40)28(42)38-12-5-15-45-31(29(38)36-25)10-13-37(14-11-31)30(43)44-18-21-6-3-2-4-7-21/h2-4,6-9,16,19,40H,5,10-15,17-18H2,1H3,(H,33,41)
InChIKeyCZZWQZGHYOGFEV-UHFFFAOYSA-N
MW617.64 g/mol
LogP2.96
Rot. Bonds6

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

benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 54681921) has the molecular formula C31H32FN7O6 and a molecular weight of 617.64 g/mol. Its IUPAC name is benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
PubChem CID54681921
Molecular FormulaC31H32FN7O6
Molecular Weight617.64 g/mol
Exact Mass617.24
IUPAC Namebenzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C31H32FN7O6/c1-20-34-19-35-39(20)24-16-23(32)9-8-22(24)17-33-27(41)25-26(40)28(42)38-12-5-15-45-31(29(38)36-25)10-13-37(14-11-31)30(43)44-18-21-6-3-2-4-7-21/h2-4,6-9,16,19,40H,5,10-15,17-18H2,1H3,(H,33,41)
InChIKeyCZZWQZGHYOGFEV-UHFFFAOYSA-N
XLogP2.96
TPSA153.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[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 benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 54681921) is benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCOC21CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The InChIKey is CZZWQZGHYOGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O6/c1-20-34-19-35-39(20)24-16-23(32)9-8-22(24)17-33-27(41)25-26(40)28(42)38-12-5-15-45-31(29(38)36-25)10-13-37(14-11-31)30(43)44-18-21-6-3-2-4-7-21/h2-4,6-9,16,19,40H,5,10-15,17-18H2,1H3,(H,33,41).
What are the key properties of benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate has a molecular weight of 617.64 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 54681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).