(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one

C22H21F2N5O5S — CID 169185386

IUPAC(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one
SMILESCCNS(=O)(=O)Nc1cccc(CN2C(=O)Oc3cc(Oc4ncccc4F)cnc3[C@@H]2C)c1F
InChIInChI=1S/C22H21F2N5O5S/c1-3-27-35(31,32)28-17-8-4-6-14(19(17)24)12-29-13(2)20-18(34-22(29)30)10-15(11-26-20)33-21-16(23)7-5-9-25-21/h4-11,13,27-28H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyQVUOJVDQFLPVTO-ZDUSSCGKSA-N
MW505.50 g/mol
LogP3.89
Rot. Bonds8

About (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one

(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one (PubChem CID 169185386) has the molecular formula C22H21F2N5O5S and a molecular weight of 505.50 g/mol. Its IUPAC name is (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one
PubChem CID169185386
Molecular FormulaC22H21F2N5O5S
Molecular Weight505.50 g/mol
Exact Mass505.12
IUPAC Name(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one
SMILESCCNS(=O)(=O)Nc1cccc(CN2C(=O)Oc3cc(Oc4ncccc4F)cnc3[C@@H]2C)c1F
InChIInChI=1S/C22H21F2N5O5S/c1-3-27-35(31,32)28-17-8-4-6-14(19(17)24)12-29-13(2)20-18(34-22(29)30)10-15(11-26-20)33-21-16(23)7-5-9-25-21/h4-11,13,27-28H,3,12H2,1-2H3/t13-/m0/s1
InChIKeyQVUOJVDQFLPVTO-ZDUSSCGKSA-N
XLogP3.89
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one with MolForge

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Related Compounds

(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one
CID 169185433
4-ethyl-3-[[2-fluoro-3-(2-methoxyethylsulfamoylamino)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]chromen-2-one
CID 172566128
3-[[3-(azetidin-1-ylsulfanylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4H-1,3-benzoxazin-2-one
CID 169185402
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
7-[(5-chloro-1H-1,2,4-triazol-3-yl)oxy]-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methyl-4H-1,3-benzoxazin-2-one
CID 169185378
3-[[2-fluoro-3-(methylsulfonylmethyl)phenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262626
CID 87181285
CID 87181285
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-7-[[5-(methoxymethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]oxy]-4-methyl-4H-1,3-benzoxazin-2-one
CID 169185323
3-[[3-[(N,S-dimethylsulfonimidoyl)methyl]-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 169262665
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]methanesulfonamide
CID 39660247
N-(2,6-diethylphenyl)-3-fluoropyridine-2-sulfonamide
CID 103299092

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one?
The IUPAC name of (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one (CID 169185386) is (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one.
What is the SMILES notation for (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one?
The canonical SMILES for (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one is CCNS(=O)(=O)Nc1cccc(CN2C(=O)Oc3cc(Oc4ncccc4F)cnc3[C@@H]2C)c1F.
What is the InChIKey of (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one?
The InChIKey is QVUOJVDQFLPVTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F2N5O5S/c1-3-27-35(31,32)28-17-8-4-6-14(19(17)24)12-29-13(2)20-18(34-22(29)30)10-15(11-26-20)33-21-16(23)7-5-9-25-21/h4-11,13,27-28H,3,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one?
(4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one has a molecular weight of 505.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-pyrido[2,3-e][1,3]oxazin-2-one is sourced from PubChem (CID 169185386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).