1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate

C41H34F4N6O7 — CID 146614476

IUPAC1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)COC2
InChIInChI=1S/C41H34F4N6O7/c1-22-14-26(50-12-13-56-21-34(50)41(43,44)45)17-30(42)35(22)37(52)48-31(39(54)58-27-7-5-24-19-57-20-25(24)15-27)16-23-6-8-32(36-28(23)4-3-10-47-36)51-38(53)29-9-11-46-18-33(29)49(2)40(51)55/h3-11,14-15,17-18,31,34H,12-13,16,19-21H2,1-2H3,(H,48,52)/t31?,34-/m1/s1
InChIKeyVGYWGVVBLNHOMD-MGCITJBXSA-N
MW798.75 g/mol
LogP4.82
Rot. Bonds8

About 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate

1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate (PubChem CID 146614476) has the molecular formula C41H34F4N6O7 and a molecular weight of 798.75 g/mol. Its IUPAC name is 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate
PubChem CID146614476
Molecular FormulaC41H34F4N6O7
Molecular Weight798.75 g/mol
Exact Mass798.24
IUPAC Name1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)COC2
InChIInChI=1S/C41H34F4N6O7/c1-22-14-26(50-12-13-56-21-34(50)41(43,44)45)17-30(42)35(22)37(52)48-31(39(54)58-27-7-5-24-19-57-20-25(24)15-27)16-23-6-8-32(36-28(23)4-3-10-47-36)51-38(53)29-9-11-46-18-33(29)49(2)40(51)55/h3-11,14-15,17-18,31,34H,12-13,16,19-21H2,1-2H3,(H,48,52)/t31?,34-/m1/s1
InChIKeyVGYWGVVBLNHOMD-MGCITJBXSA-N
XLogP4.82
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate?
The IUPAC name of 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate (CID 146614476) is 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate.
What is the SMILES notation for 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate?
The canonical SMILES for 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc2c(c1)COC2.
What is the InChIKey of 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate?
The InChIKey is VGYWGVVBLNHOMD-MGCITJBXSA-N. The full InChI is InChI=1S/C41H34F4N6O7/c1-22-14-26(50-12-13-56-21-34(50)41(43,44)45)17-30(42)35(22)37(52)48-31(39(54)58-27-7-5-24-19-57-20-25(24)15-27)16-23-6-8-32(36-28(23)4-3-10-47-36)51-38(53)29-9-11-46-18-33(29)49(2)40(51)55/h3-11,14-15,17-18,31,34H,12-13,16,19-21H2,1-2H3,(H,48,52)/t31?,34-/m1/s1.
What are the key properties of 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate?
1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate has a molecular weight of 798.75 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydro-2-benzofuran-5-yl 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)quinolin-5-yl]propanoate is sourced from PubChem (CID 146614476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).