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

C33H39FN6O8S — CID 54681918

IUPACbenzyl 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
SMILESCN1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C33H39FN6O8S/c1-37-15-17-39(18-16-37)49(45,46)26-20-25(34)9-8-24(26)21-35-29(42)27-28(41)30(43)40-12-5-19-48-33(31(40)36-27)10-13-38(14-11-33)32(44)47-22-23-6-3-2-4-7-23/h2-4,6-9,20,41H,5,10-19,21-22H2,1H3,(H,35,42)
InChIKeyDISJJMXYHJLLCO-UHFFFAOYSA-N
MW698.77 g/mol
LogP2.00
Rot. Bonds7

About 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

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 (PubChem CID 54681918) has the molecular formula C33H39FN6O8S and a molecular weight of 698.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID54681918
Molecular FormulaC33H39FN6O8S
Molecular Weight698.77 g/mol
Exact Mass698.25
IUPAC Namebenzyl 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
SMILESCN1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C33H39FN6O8S/c1-37-15-17-39(18-16-37)49(45,46)26-20-25(34)9-8-24(26)21-35-29(42)27-28(41)30(43)40-12-5-19-48-33(31(40)36-27)10-13-38(14-11-33)32(44)47-22-23-6-3-2-4-7-23/h2-4,6-9,20,41H,5,10-19,21-22H2,1H3,(H,35,42)
InChIKeyDISJJMXYHJLLCO-UHFFFAOYSA-N
XLogP2.00
TPSA163.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.77
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877910
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
N-[(4-fluoro-2-morpholin-4-ylsulfonylphenyl)methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877940
N-[[4-fluoro-2-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 58877956
N-[[2-(4-acetylpiperazin-1-yl)sulfonyl-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 58877951
[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
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
N-[[2-[2-(4-acetylpiperazin-1-yl)ethyl]-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 143465873
N-[(4-fluoro-2-piperazin-1-ylsulfonylphenyl)methyl]-3'-hydroxy-4'-oxospiro[2,3-dihydropyran-4,9'-6,7-dihydropyrimido[2,1-c][1,4]oxazine]-2'-carboxamide
CID 143465950
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
9-ethyl-N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-4-oxo-9-propyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-2-carboxamide
CID 143464558
N-[[2-(1,1-dioxothiazinan-2-yl)-4-fluorophenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,4'-oxane]-2-carboxamide
CID 54706922

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCCOC32CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is DISJJMXYHJLLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O8S/c1-37-15-17-39(18-16-37)49(45,46)26-20-25(34)9-8-24(26)21-35-29(42)27-28(41)30(43)40-12-5-19-48-33(31(40)36-27)10-13-38(14-11-33)32(44)47-22-23-6-3-2-4-7-23/h2-4,6-9,20,41H,5,10-19,21-22H2,1H3,(H,35,42).
What are the key properties of 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?
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 has a molecular weight of 698.77 g/mol, XLogP of 2.00, 7 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-(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 is sourced from PubChem (CID 54681918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).