N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C21H21FN3O4PS — CID 71213763

IUPACN-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCPOc1c2c(c(N(C)S(C)(=O)=O)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H21FN3O4PS/c1-24(31(3,27)28)19-15-5-4-10-23-18(15)20(29-30-2)17-16(19)12-25(21(17)26)11-13-6-8-14(22)9-7-13/h4-10,30H,11-12H2,1-3H3
InChIKeyBAIKONKTRRLRTJ-UHFFFAOYSA-N
MW461.46 g/mol
LogP3.53
Rot. Bonds6

About N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 71213763) has the molecular formula C21H21FN3O4PS and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
PubChem CID71213763
Molecular FormulaC21H21FN3O4PS
Molecular Weight461.46 g/mol
Exact Mass461.10
IUPAC NameN-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
SMILESCPOc1c2c(c(N(C)S(C)(=O)=O)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C21H21FN3O4PS/c1-24(31(3,27)28)19-15-5-4-10-23-18(15)20(29-30-2)17-16(19)12-25(21(17)26)11-13-6-8-14(22)9-7-13/h4-10,30H,11-12H2,1-3H3
InChIKeyBAIKONKTRRLRTJ-UHFFFAOYSA-N
XLogP3.53
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[7-[(4-chlorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836777
N-[7-[(2,6-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836733
N-[7-[(2-chloro-4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836802
N-[7-[(2,4-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide;N-[7-[(2,4-difluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 158896445
5-(dimethylamino)-N-[7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylnaphthalene-1-sulfonamide
CID 58836694
N-[9-[(4-methoxyphenyl)methoxy]-8-oxo-7-[[5-(trifluoromethyl)furan-2-yl]methyl]-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58000057
N-[7-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 44592330
N-[7-[(4-fluorophenyl)methyl]-9-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N,4-dimethylpiperazine-1-carboxamide
CID 58000001
N-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methyl-3-morpholin-4-ylpropane-1-sulfonamide
CID 58836681
N-[7-[(3-chloro-2,6-difluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836712
7-[(3,4-dichlorophenyl)methyl]-9-ethenylphosphanyloxy-5-[methyl(methylsulfanyl)amino]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 89376998
5-fluoro-2-[[[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-methylsulfamoyl]-methylamino]methyl]-N-methylbenzamide
CID 24872678

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 71213763) is N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CPOc1c2c(c(N(C)S(C)(=O)=O)c3cccnc13)CN(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
The InChIKey is BAIKONKTRRLRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN3O4PS/c1-24(31(3,27)28)19-15-5-4-10-23-18(15)20(29-30-2)17-16(19)12-25(21(17)26)11-13-6-8-14(22)9-7-13/h4-10,30H,11-12H2,1-3H3.
What are the key properties of N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?
N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 461.46 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(4-fluorophenyl)methyl]-9-methylphosphanyloxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71213763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).