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

C34H33F4N5O7 — CID 146614893

IUPACmethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H33F4N5O7/c1-18-13-20(42-10-12-49-17-27(42)34(36,37)38)15-23(35)28(18)30(44)40-24(32(46)48-3)14-19-6-7-25(29-21(19)5-4-11-50-29)43-31(45)22-8-9-39-16-26(22)41(2)33(43)47/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44)/t24-,27+/m0/s1
InChIKeyFACUCYLXWXSZBV-RPLLCQBOSA-N
MW699.66 g/mol
LogP3.14
Rot. Bonds7

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

methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (PubChem CID 146614893) has the molecular formula C34H33F4N5O7 and a molecular weight of 699.66 g/mol. Its IUPAC name is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
PubChem CID146614893
Molecular FormulaC34H33F4N5O7
Molecular Weight699.66 g/mol
Exact Mass699.23
IUPAC Namemethyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)NC(=O)c1c(C)cc(N2CCOC[C@@H]2C(F)(F)F)cc1F
InChIInChI=1S/C34H33F4N5O7/c1-18-13-20(42-10-12-49-17-27(42)34(36,37)38)15-23(35)28(18)30(44)40-24(32(46)48-3)14-19-6-7-25(29-21(19)5-4-11-50-29)43-31(45)22-8-9-39-16-26(22)41(2)33(43)47/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44)/t24-,27+/m0/s1
InChIKeyFACUCYLXWXSZBV-RPLLCQBOSA-N
XLogP3.14
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.66
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-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-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate (CID 146614893) is methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-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-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2c1CCCO2)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-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?
The InChIKey is FACUCYLXWXSZBV-RPLLCQBOSA-N. The full InChI is InChI=1S/C34H33F4N5O7/c1-18-13-20(42-10-12-49-17-27(42)34(36,37)38)15-23(35)28(18)30(44)40-24(32(46)48-3)14-19-6-7-25(29-21(19)5-4-11-50-29)43-31(45)22-8-9-39-16-26(22)41(2)33(43)47/h6-9,13,15-16,24,27H,4-5,10-12,14,17H2,1-3H3,(H,40,44)/t24-,27+/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-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate?
methyl (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate has a molecular weight of 699.66 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate is sourced from PubChem (CID 146614893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).