benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate

C37H42FN3O6 — CID 123903416

About benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate

benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate (PubChem CID 123903416) has the molecular formula C37H42FN3O6 and a molecular weight of 643.76 g/mol. Its IUPAC name is benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate.

Molecular Properties

• Compound Name: benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate
• PubChem CID: 123903416
• Molecular Formula: C37H42FN3O6
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.31
• IUPAC Name: benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)nc2c(cc(NCC=CC(=O)OCc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2
• InChI: InChI=1S/C37H42FN3O6/c1-22-25-15-12-18-45-33(25)28(38)19-26(22)32-27-20-29(39-17-11-16-30(42)46-21-24-13-9-8-10-14-24)41(6)35(27)40-23(2)31(32)34(36(43)44-7)47-37(3,4)5/h8-11,13-14,16,19-20,34,39H,12,15,17-18,21H2,1-7H3
• InChIKey: FJZLIRSXKTYKFY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate?

The IUPAC name of benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate (CID 123903416) is benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate.

What is the SMILES notation for benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate?

The canonical SMILES for benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate is COC(=O)C(OC(C)(C)C)c1c(C)nc2c(cc(NCC=CC(=O)OCc3ccccc3)n2C)c1-c1cc(F)c2c(c1C)CCCO2.

What is the InChIKey of benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate?

The InChIKey is FJZLIRSXKTYKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN3O6/c1-22-25-15-12-18-45-33(25)28(38)19-26(22)32-27-20-29(39-17-11-16-30(42)46-21-24-13-9-8-10-14-24)41(6)35(27)40-23(2)31(32)34(36(43)44-7)47-37(3,4)5/h8-11,13-14,16,19-20,34,39H,12,15,17-18,21H2,1-7H3.

What are the key properties of benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate?

benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate has a molecular weight of 643.76 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]amino]but-2-enoate is sourced from PubChem (CID 123903416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).