[5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone

C29H31FN2O3 — CID 134332667

About [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone

[5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone (PubChem CID 134332667) has the molecular formula C29H31FN2O3 and a molecular weight of 474.58 g/mol. Its IUPAC name is [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone.

Molecular Properties

• Compound Name: [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone
• PubChem CID: 134332667
• Molecular Formula: C29H31FN2O3
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.23
• IUPAC Name: [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone
• SMILES: CCc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C(=O)c1cncc(OC)c1)C2
• InChI: InChI=1S/C29H31FN2O3/c1-6-21-16(2)24-14-32(29(33)19-10-20(34-5)13-31-12-19)15-25(24)18(4)27(21)23-11-26(30)28-22(17(23)3)8-7-9-35-28/h10-13H,6-9,14-15H2,1-5H3
• InChIKey: RJQIEOGOBGASIQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone?

The IUPAC name of [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone (CID 134332667) is [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone.

What is the SMILES notation for [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone?

The canonical SMILES for [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone is CCc1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(C(=O)c1cncc(OC)c1)C2.

What is the InChIKey of [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone?

The InChIKey is RJQIEOGOBGASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O3/c1-6-21-16(2)24-14-32(29(33)19-10-20(34-5)13-31-12-19)15-25(24)18(4)27(21)23-11-26(30)28-22(17(23)3)8-7-9-35-28/h10-13H,6-9,14-15H2,1-5H3.

What are the key properties of [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone?

[5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone has a molecular weight of 474.58 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-2-yl]-(5-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 134332667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).