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

C25H30FN5O8S — CID 58877910

IUPACN-[[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
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1
InChIInChI=1S/C25H30FN5O8S/c1-16(32)29-6-8-30(9-7-29)40(36,37)19-14-18(26)3-2-17(19)15-27-22(34)20-21(33)23(35)31-10-13-39-25(24(31)28-20)4-11-38-12-5-25/h2-3,14,33H,4-13,15H2,1H3,(H,27,34)
InChIKeyQNTRCZFBFJAXSR-UHFFFAOYSA-N
MW579.61 g/mol
LogP-0.09
Rot. Bonds5

About 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

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 (PubChem CID 58877910) has the molecular formula C25H30FN5O8S and a molecular weight of 579.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID58877910
Molecular FormulaC25H30FN5O8S
Molecular Weight579.61 g/mol
Exact Mass579.18
IUPAC NameN-[[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
SMILESCC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1
InChIInChI=1S/C25H30FN5O8S/c1-16(32)29-6-8-30(9-7-29)40(36,37)19-14-18(26)3-2-17(19)15-27-22(34)20-21(33)23(35)31-10-13-39-25(24(31)28-20)4-11-38-12-5-25/h2-3,14,33H,4-13,15H2,1H3,(H,27,34)
InChIKeyQNTRCZFBFJAXSR-UHFFFAOYSA-N
XLogP-0.09
TPSA160.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
[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
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
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
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
3-hydroxy-N-[(2-methylsulfonyl-4-phosphanylphenyl)methyl]-4-oxospiro[6,7-dihydropyrimido[2,1-c][1,4]oxazine-9,3'-oxolane]-2-carboxamide
CID 143464523
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-[(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'-oxetane]-2-carboxamide
CID 54680885

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2CNC(=O)c2nc3n(c(=O)c2O)CCOC32CCOCC2)CC1.
What is the InChIKey of 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?
The InChIKey is QNTRCZFBFJAXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O8S/c1-16(32)29-6-8-30(9-7-29)40(36,37)19-14-18(26)3-2-17(19)15-27-22(34)20-21(33)23(35)31-10-13-39-25(24(31)28-20)4-11-38-12-5-25/h2-3,14,33H,4-13,15H2,1H3,(H,27,34).
What are the key properties of 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?
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 has a molecular weight of 579.61 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58877910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).