methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H32FN3O4 — CID 70824896

IUPACmethyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4cnc(N5CCOCC5)c(F)c4)c3C)ccc21
InChIInChI=1S/C29H32FN3O4/c1-18-4-5-20(15-31-23-6-7-24-22(13-27(34)35-3)17-37-26(24)14-23)19(2)28(18)21-12-25(30)29(32-16-21)33-8-10-36-11-9-33/h4-7,12,14,16,22,31H,8-11,13,15,17H2,1-3H3/t22-/m1/s1
InChIKeyQDSQPFCGOMHXFD-JOCHJYFZSA-N
MW505.59 g/mol
LogP4.99
Rot. Bonds7

About methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 70824896) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID70824896
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Namemethyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4cnc(N5CCOCC5)c(F)c4)c3C)ccc21
InChIInChI=1S/C29H32FN3O4/c1-18-4-5-20(15-31-23-6-7-24-22(13-27(34)35-3)17-37-26(24)14-23)19(2)28(18)21-12-25(30)29(32-16-21)33-8-10-36-11-9-33/h4-7,12,14,16,22,31H,8-11,13,15,17H2,1-3H3/t22-/m1/s1
InChIKeyQDSQPFCGOMHXFD-JOCHJYFZSA-N
XLogP4.99
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 70824896) is methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4cnc(N5CCOCC5)c(F)c4)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is QDSQPFCGOMHXFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-18-4-5-20(15-31-23-6-7-24-22(13-27(34)35-3)17-37-26(24)14-23)19(2)28(18)21-12-25(30)29(32-16-21)33-8-10-36-11-9-33/h4-7,12,14,16,22,31H,8-11,13,15,17H2,1-3H3/t22-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 505.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[3-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 70824896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).