5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one

C34H39FN2O6Si — CID 23845939

About 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one

5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one (PubChem CID 23845939) has the molecular formula C34H39FN2O6Si and a molecular weight of 618.78 g/mol. Its IUPAC name is 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

• Compound Name: 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one
• PubChem CID: 23845939
• Molecular Formula: C34H39FN2O6Si
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.26
• IUPAC Name: 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one
• SMILES: CO[C@@H]1c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@H]1C
• InChI: InChI=1S/C34H39FN2O6Si/c1-21-32(41-2)25-18-22(37-26-12-6-8-14-29(26)42-27-13-7-5-11-24(27)34(37)40)15-16-28(25)43-33(21)30(44(3,4)35)19-31(39)36-17-9-10-23(36)20-38/h5-8,11-16,18,21,23,30,32-33,38H,9-10,17,19-20H2,1-4H3/t21-,23-,30?,32-,33-/m0/s1
• InChIKey: UXZAKPOSSGGLCO-PNPCLJIZSA-N
• XLogP: 6.77
• 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	6.77
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 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one?

The IUPAC name of 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one (CID 23845939) is 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one.

What is the SMILES notation for 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one?

The canonical SMILES for 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one is CO[C@@H]1c2cc(N3C(=O)c4ccccc4Oc4ccccc43)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@H]1C.

What is the InChIKey of 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one?

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

What are the key properties of 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one?

5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 618.78 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 23845939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).