4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one

C34H39FN2O6Si — CID 23788507

About 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one

4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one (PubChem CID 23788507) has the molecular formula C34H39FN2O6Si and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one
• PubChem CID: 23788507
• Molecular Formula: C34H39FN2O6Si
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.26
• IUPAC Name: 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one
• SMILES: CO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@H]1C
• InChI: InChI=1S/C34H39FN2O6Si/c1-21-33(41-2)26-16-24(37-27-11-7-8-12-29(27)42-20-32(37)40)13-14-28(26)43-34(21)30(44(3,4)35)17-31(39)36-18-23-10-6-5-9-22(23)15-25(36)19-38/h5-14,16,21,25,30,33-34,38H,15,17-20H2,1-4H3/t21-,25-,30?,33-,34-/m0/s1
• InChIKey: TUBSIHHIGOQRMC-WRAODGDBSA-N
• XLogP: 5.71
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one?

The IUPAC name of 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one (CID 23788507) is 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one is CO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N2Cc3ccccc3C[C@H]2CO)[Si](C)(C)F)[C@H]1C.

What is the InChIKey of 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one?

The InChIKey is TUBSIHHIGOQRMC-WRAODGDBSA-N. The full InChI is InChI=1S/C34H39FN2O6Si/c1-21-33(41-2)26-16-24(37-27-11-7-8-12-29(27)42-20-32(37)40)13-14-28(26)43-34(21)30(44(3,4)35)17-31(39)36-18-23-10-6-5-9-22(23)15-25(36)19-38/h5-14,16,21,25,30,33-34,38H,15,17-20H2,1-4H3/t21-,25-,30?,33-,34-/m0/s1.

What are the key properties of 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one?

4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one has a molecular weight of 618.78 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23788507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).