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

C27H34FN5O6 — CID 143465873

IUPACN-[[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
SMILESCC(=O)N1CCN(CCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1
InChIInChI=1S/C27H34FN5O6/c1-18(34)32-10-8-31(9-11-32)7-4-19-16-21(28)3-2-20(19)17-29-24(36)22-23(35)25(37)33-12-15-39-27(26(33)30-22)5-13-38-14-6-27/h2-3,16,35H,4-15,17H2,1H3,(H,29,36)
InChIKeyJQUUVIOJXJVMGS-UHFFFAOYSA-N
MW543.60 g/mol
LogP0.76
Rot. Bonds6

About 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

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 (PubChem CID 143465873) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID143465873
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC NameN-[[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
SMILESCC(=O)N1CCN(CCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1
InChIInChI=1S/C27H34FN5O6/c1-18(34)32-10-8-31(9-11-32)7-4-19-16-21(28)3-2-20(19)17-29-24(36)22-23(35)25(37)33-12-15-39-27(26(33)30-22)5-13-38-14-6-27/h2-3,16,35H,4-15,17H2,1H3,(H,29,36)
InChIKeyJQUUVIOJXJVMGS-UHFFFAOYSA-N
XLogP0.76
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
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
[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-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-(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
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-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 54706509
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
N-[[4-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxetane]-2-carboxamide
CID 54680885
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
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-[[4-fluoro-2-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxamide
CID 54705118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(CCc2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1.
What is the InChIKey of 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?
The InChIKey is JQUUVIOJXJVMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O6/c1-18(34)32-10-8-31(9-11-32)7-4-19-16-21(28)3-2-20(19)17-29-24(36)22-23(35)25(37)33-12-15-39-27(26(33)30-22)5-13-38-14-6-27/h2-3,16,35H,4-15,17H2,1H3,(H,29,36).
What are the key properties of 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?
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 has a molecular weight of 543.60 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143465873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).