methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

C33H31F4N5O8 — CID 146614921

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H31F4N5O8/c1-17-12-19(41-8-9-48-16-25(41)33(35,36)37)14-21(34)26(17)29(43)39-22(31(45)47-3)13-18-4-5-23(28-27(18)49-10-11-50-28)42-30(44)20-6-7-38-15-24(20)40(2)32(42)46/h4-7,12,14-15,22,25H,8-11,13,16H2,1-3H3,(H,39,43)/t22-,25+/m0/s1
InChIKeyXOCHVKNWHPQABW-WIOPSUGQSA-N
MW701.63 g/mol
LogP2.58
Rot. Bonds7

About methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate

methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (PubChem CID 146614921) has the molecular formula C33H31F4N5O8 and a molecular weight of 701.63 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
PubChem CID146614921
Molecular FormulaC33H31F4N5O8
Molecular Weight701.63 g/mol
Exact Mass701.21
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C33H31F4N5O8/c1-17-12-19(41-8-9-48-16-25(41)33(35,36)37)14-21(34)26(17)29(43)39-22(31(45)47-3)13-18-4-5-23(28-27(18)49-10-11-50-28)42-30(44)20-6-7-38-15-24(20)40(2)32(42)46/h4-7,12,14-15,22,25H,8-11,13,16H2,1-3H3,(H,39,43)/t22-,25+/m0/s1
InChIKeyXOCHVKNWHPQABW-WIOPSUGQSA-N
XLogP2.58
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.63
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-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-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate (CID 146614921) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1OCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F.
What is the InChIKey of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
The InChIKey is XOCHVKNWHPQABW-WIOPSUGQSA-N. The full InChI is InChI=1S/C33H31F4N5O8/c1-17-12-19(41-8-9-48-16-25(41)33(35,36)37)14-21(34)26(17)29(43)39-22(31(45)47-3)13-18-4-5-23(28-27(18)49-10-11-50-28)42-30(44)20-6-7-38-15-24(20)40(2)32(42)46/h4-7,12,14-15,22,25H,8-11,13,16H2,1-3H3,(H,39,43)/t22-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate?
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate has a molecular weight of 701.63 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[5-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanoate is sourced from PubChem (CID 146614921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).