3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile

C25H21FN6O3S — CID 134497445

IUPAC3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile
SMILES[H]N=S(C)(=O)c1cccc(-c2cc(F)c3c(c2)N(Cc2c(C)nc4cnc(C#N)cn24)C(=O)[C@@H](C)O3)c1
InChIInChI=1S/C25H21FN6O3S/c1-14-22(31-12-18(10-27)29-11-23(31)30-14)13-32-21-9-17(8-20(26)24(21)35-15(2)25(32)33)16-5-4-6-19(7-16)36(3,28)34/h4-9,11-12,15,28H,13H2,1-3H3/t15-,36?/m1/s1
InChIKeyWKMRCIQSBWDCLQ-DRVJNONPSA-N
MW504.55 g/mol
LogP4.07
Rot. Bonds4

About 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile

3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile (PubChem CID 134497445) has the molecular formula C25H21FN6O3S and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile.

Molecular Properties

Compound Name3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile
PubChem CID134497445
Molecular FormulaC25H21FN6O3S
Molecular Weight504.55 g/mol
Exact Mass504.14
IUPAC Name3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile
SMILES[H]N=S(C)(=O)c1cccc(-c2cc(F)c3c(c2)N(Cc2c(C)nc4cnc(C#N)cn24)C(=O)[C@@H](C)O3)c1
InChIInChI=1S/C25H21FN6O3S/c1-14-22(31-12-18(10-27)29-11-23(31)30-14)13-32-21-9-17(8-20(26)24(21)35-15(2)25(32)33)16-5-4-6-19(7-16)36(3,28)34/h4-9,11-12,15,28H,13H2,1-3H3/t15-,36?/m1/s1
InChIKeyWKMRCIQSBWDCLQ-DRVJNONPSA-N
XLogP4.07
TPSA124.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile?
The IUPAC name of 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile (CID 134497445) is 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile.
What is the SMILES notation for 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile?
The canonical SMILES for 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile is [H]N=S(C)(=O)c1cccc(-c2cc(F)c3c(c2)N(Cc2c(C)nc4cnc(C#N)cn24)C(=O)[C@@H](C)O3)c1.
What is the InChIKey of 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile?
The InChIKey is WKMRCIQSBWDCLQ-DRVJNONPSA-N. The full InChI is InChI=1S/C25H21FN6O3S/c1-14-22(31-12-18(10-27)29-11-23(31)30-14)13-32-21-9-17(8-20(26)24(21)35-15(2)25(32)33)16-5-4-6-19(7-16)36(3,28)34/h4-9,11-12,15,28H,13H2,1-3H3/t15-,36?/m1/s1.
What are the key properties of 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile?
3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile has a molecular weight of 504.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-8-fluoro-2-methyl-6-[3-(methylsulfonimidoyl)phenyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-2-methylimidazo[1,2-a]pyrazine-6-carbonitrile is sourced from PubChem (CID 134497445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).