(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

C24H20F2N6O4 — CID 122601606

IUPAC(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCc1nc2cnc(-c3cnc(C4(O)COC4)nc3)cn2c1CN1C(=O)[C@H](C)Oc2c(F)cc(F)cc21
InChIInChI=1S/C24H20F2N6O4/c1-12-19(9-32-18-4-15(25)3-16(26)21(18)36-13(2)22(32)33)31-8-17(27-7-20(31)30-12)14-5-28-23(29-6-14)24(34)10-35-11-24/h3-8,13,34H,9-11H2,1-2H3/t13-/m0/s1
InChIKeyZXGBXNXKQNJWPU-ZDUSSCGKSA-N
MW494.46 g/mol
LogP2.30
Rot. Bonds4

About (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one

(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (PubChem CID 122601606) has the molecular formula C24H20F2N6O4 and a molecular weight of 494.46 g/mol. Its IUPAC name is (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
PubChem CID122601606
Molecular FormulaC24H20F2N6O4
Molecular Weight494.46 g/mol
Exact Mass494.15
IUPAC Name(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one
SMILESCc1nc2cnc(-c3cnc(C4(O)COC4)nc3)cn2c1CN1C(=O)[C@H](C)Oc2c(F)cc(F)cc21
InChIInChI=1S/C24H20F2N6O4/c1-12-19(9-32-18-4-15(25)3-16(26)21(18)36-13(2)22(32)33)31-8-17(27-7-20(31)30-12)14-5-28-23(29-6-14)24(34)10-35-11-24/h3-8,13,34H,9-11H2,1-2H3/t13-/m0/s1
InChIKeyZXGBXNXKQNJWPU-ZDUSSCGKSA-N
XLogP2.30
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one (CID 122601606) is (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is Cc1nc2cnc(-c3cnc(C4(O)COC4)nc3)cn2c1CN1C(=O)[C@H](C)Oc2c(F)cc(F)cc21.
What is the InChIKey of (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZXGBXNXKQNJWPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H20F2N6O4/c1-12-19(9-32-18-4-15(25)3-16(26)21(18)36-13(2)22(32)33)31-8-17(27-7-20(31)30-12)14-5-28-23(29-6-14)24(34)10-35-11-24/h3-8,13,34H,9-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one?
(2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 494.46 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,8-difluoro-4-[[6-[2-(3-hydroxyoxetan-3-yl)pyrimidin-5-yl]-2-methylimidazo[1,2-a]pyrazin-3-yl]methyl]-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 122601606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).