methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

C27H28FN3O6 — CID 158333640

IUPACmethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cccc1F
InChIInChI=1S/C27H28FN3O6/c1-14-7-6-8-19(28)21(14)25(32)30-20(27(34)35-5)13-17-9-10-18(24-23(17)36-11-12-37-24)22-26(33)31(4)16(3)15(2)29-22/h6-10,20H,11-13H2,1-5H3,(H,30,32)/t20-/m0/s1
InChIKeyGQRZLEMKMRWFON-FQEVSTJZSA-N
MW509.53 g/mol
LogP2.80
Rot. Bonds6

About methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (PubChem CID 158333640) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
PubChem CID158333640
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Namemethyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cccc1F
InChIInChI=1S/C27H28FN3O6/c1-14-7-6-8-19(28)21(14)25(32)30-20(27(34)35-5)13-17-9-10-18(24-23(17)36-11-12-37-24)22-26(33)31(4)16(3)15(2)29-22/h6-10,20H,11-13H2,1-5H3,(H,30,32)/t20-/m0/s1
InChIKeyGQRZLEMKMRWFON-FQEVSTJZSA-N
XLogP2.80
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (CID 158333640) is methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2nc(C)c(C)n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cccc1F.
What is the InChIKey of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The InChIKey is GQRZLEMKMRWFON-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28FN3O6/c1-14-7-6-8-19(28)21(14)25(32)30-20(27(34)35-5)13-17-9-10-18(24-23(17)36-11-12-37-24)22-26(33)31(4)16(3)15(2)29-22/h6-10,20H,11-13H2,1-5H3,(H,30,32)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate has a molecular weight of 509.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluoro-6-methylbenzoyl)amino]-3-[5-(4,5,6-trimethyl-3-oxopyrazin-2-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is sourced from PubChem (CID 158333640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).