N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide

C21H20ClN5O4S — CID 67437917

IUPACN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN5O4S/c1-32(29,30)26-11-13-2-7-16(17(22)10-13)14-3-5-15(6-4-14)27-8-9-31-20-18(21(27)28)19(23)24-12-25-20/h2-7,10,12,26H,8-9,11H2,1H3,(H2,23,24,25)
InChIKeySPZVCHMMMLZZKV-UHFFFAOYSA-N
MW473.94 g/mol
LogP2.47
Rot. Bonds5

About N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide

N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide (PubChem CID 67437917) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide
PubChem CID67437917
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC NameN-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1
InChIInChI=1S/C21H20ClN5O4S/c1-32(29,30)26-11-13-2-7-16(17(22)10-13)14-3-5-15(6-4-14)27-8-9-31-20-18(21(27)28)19(23)24-12-25-20/h2-7,10,12,26H,8-9,11H2,1H3,(H2,23,24,25)
InChIKeySPZVCHMMMLZZKV-UHFFFAOYSA-N
XLogP2.47
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]-N-methylacetamide
CID 53472471
3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
CID 90668347
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]pyrazol-1-yl]-2-methylpentanoic acid
CID 121468286
4-amino-6-(4-bromo-3-methylphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 144792146
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-ethylacetamide
CID 68581205
4-amino-6-[3-methyl-4-(1-propylpyrazol-4-yl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 121468274
4-amino-6-[1-[(4-fluorophenyl)methyl]indol-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71062935
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]-N-(N-hydroxy-C-methylcarbonimidoyl)acetamide
CID 173098283
2-[3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)-2-chlorophenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 141384914
4-amino-6-(1-propylindol-5-yl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one;ethane
CID 160997517
4-amino-6-[4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 71771030
4-amino-6-[1-(3,5-dichlorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 74763290

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide (CID 67437917) is N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1.
What is the InChIKey of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide?
The InChIKey is SPZVCHMMMLZZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-32(29,30)26-11-13-2-7-16(17(22)10-13)14-3-5-15(6-4-14)27-8-9-31-20-18(21(27)28)19(23)24-12-25-20/h2-7,10,12,26H,8-9,11H2,1H3,(H2,23,24,25).
What are the key properties of N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide?
N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide has a molecular weight of 473.94 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-3-chlorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 67437917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).