methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

C22H25FN4O6 — CID 54681926

IUPACmethyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H25FN4O6/c1-32-21(31)26-10-7-22(8-11-26)20-25-16(17(28)19(30)27(20)9-2-12-33-22)18(29)24-13-14-3-5-15(23)6-4-14/h3-6,28H,2,7-13H2,1H3,(H,24,29)
InChIKeyMJOGVCKOHXYYPN-UHFFFAOYSA-N
MW460.46 g/mol
LogP1.50
Rot. Bonds3

About methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate

methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (PubChem CID 54681926) has the molecular formula C22H25FN4O6 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
PubChem CID54681926
Molecular FormulaC22H25FN4O6
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Namemethyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C22H25FN4O6/c1-32-21(31)26-10-7-22(8-11-26)20-25-16(17(28)19(30)27(20)9-2-12-33-22)18(29)24-13-14-3-5-15(23)6-4-14/h3-6,28H,2,7-13H2,1H3,(H,24,29)
InChIKeyMJOGVCKOHXYYPN-UHFFFAOYSA-N
XLogP1.50
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-fluorophenyl)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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Related Compounds

2-[2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-yl]-2-oxoacetic acid
CID 54681971
benzyl 2-[[4-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate
CID 54681918
[5-fluoro-2-[[(3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carbonyl)amino]methyl]phenyl]phosphonic acid
CID 69206755
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54684172
N-[(3,4-dimethylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 54713258
N-[(4-fluorophenyl)methyl]-3-hydroxy-4,8,8-trioxospiro[6,7-dihydropyrimido[2,1-c][1,4]thiazine-9,4'-oxane]-2-carboxamide
CID 54682717
N-[(4-fluorophenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-d][1,4]diazepine-2-carboxamide
CID 54684170
N-[(4-fluorophenyl)methyl]-3-hydroxy-4-oxo-9,9-dipropyl-7,8-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
CID 143300519
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-methylsulfonyl-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
CID 54698279
N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,8-dihydropyrimido[2,1-d][1,2,5]thiadiazine-2-carboxamide
CID 91251624
3-hydroxy-9,9-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717556
2-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-piperidine]-1'-carboxylic acid
CID 90950228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)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 methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate (CID 54681926) is methyl 2-[(4-fluorophenyl)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 methyl 2-[(4-fluorophenyl)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 methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate is COC(=O)N1CCC2(CC1)OCCCn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
The InChIKey is MJOGVCKOHXYYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6/c1-32-21(31)26-10-7-22(8-11-26)20-25-16(17(28)19(30)27(20)9-2-12-33-22)18(29)24-13-14-3-5-15(23)6-4-14/h3-6,28H,2,7-13H2,1H3,(H,24,29).
What are the key properties of methyl 2-[(4-fluorophenyl)methylcarbamoyl]-3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-piperidine]-1'-carboxylate?
methyl 2-[(4-fluorophenyl)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 460.46 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)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 54681926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).