(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one

C23H23F2N5O6S — CID 169185433

IUPAC(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCOCCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4ncccc4F)ccc3[C@@H]2C)c1F
InChIInChI=1S/C23H23F2N5O6S/c1-14-17-6-5-16(35-22-18(24)4-3-8-27-22)12-19(17)36-23(31)30(14)13-15-7-9-26-21(20(15)25)29-37(32,33)28-10-11-34-2/h3-9,12,14,28H,10-11,13H2,1-2H3,(H,26,29)/t14-/m0/s1
InChIKeyOJFVCOCKBHWFEP-AWEZNQCLSA-N
MW535.53 g/mol
LogP3.52
Rot. Bonds10

About (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one

(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one (PubChem CID 169185433) has the molecular formula C23H23F2N5O6S and a molecular weight of 535.53 g/mol. Its IUPAC name is (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one
PubChem CID169185433
Molecular FormulaC23H23F2N5O6S
Molecular Weight535.53 g/mol
Exact Mass535.13
IUPAC Name(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one
SMILESCOCCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4ncccc4F)ccc3[C@@H]2C)c1F
InChIInChI=1S/C23H23F2N5O6S/c1-14-17-6-5-16(35-22-18(24)4-3-8-27-22)12-19(17)36-23(31)30(14)13-15-7-9-26-21(20(15)25)29-37(32,33)28-10-11-34-2/h3-9,12,14,28H,10-11,13H2,1-2H3,(H,26,29)/t14-/m0/s1
InChIKeyOJFVCOCKBHWFEP-AWEZNQCLSA-N
XLogP3.52
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of (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) is (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one is COCCNS(=O)(=O)Nc1nccc(CN2C(=O)Oc3cc(Oc4ncccc4F)ccc3[C@@H]2C)c1F.
What is the InChIKey of (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
The InChIKey is OJFVCOCKBHWFEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F2N5O6S/c1-14-17-6-5-16(35-22-18(24)4-3-8-27-22)12-19(17)36-23(31)30(14)13-15-7-9-26-21(20(15)25)29-37(32,33)28-10-11-34-2/h3-9,12,14,28H,10-11,13H2,1-2H3,(H,26,29)/t14-/m0/s1.
What are the key properties of (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one?
(4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one has a molecular weight of 535.53 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-fluoro-2-(2-methoxyethylsulfamoylamino)-4-pyridinyl]methyl]-7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 169185433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).