4-[(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]-1,4-benzoxazin-3-one

C29H37FN2O6Si — CID 23873924

IUPAC4-[(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]-1,4-benzoxazin-3-one
SMILESCO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C29H37FN2O6Si/c1-18-28(36-2)21-14-19(32-22-9-5-6-10-24(22)37-17-27(32)35)11-12-23(21)38-29(18)25(39(3,4)30)15-26(34)31-13-7-8-20(31)16-33/h5-6,9-12,14,18,20,25,28-29,33H,7-8,13,15-17H2,1-4H3/t18-,20-,25?,28-,29-/m0/s1
InChIKeyTVMGFDUVBRLYLJ-XRUFGXCFSA-N
MW556.71 g/mol
LogP4.75
Rot. Bonds7

About 4-[(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]-1,4-benzoxazin-3-one

4-[(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]-1,4-benzoxazin-3-one (PubChem CID 23873924) has the molecular formula C29H37FN2O6Si and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-[(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]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(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]-1,4-benzoxazin-3-one
PubChem CID23873924
Molecular FormulaC29H37FN2O6Si
Molecular Weight556.71 g/mol
Exact Mass556.24
IUPAC Name4-[(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]-1,4-benzoxazin-3-one
SMILESCO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N2CCC[C@H]2CO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C29H37FN2O6Si/c1-18-28(36-2)21-14-19(32-22-9-5-6-10-24(22)37-17-27(32)35)11-12-23(21)38-29(18)25(39(3,4)30)15-26(34)31-13-7-8-20(31)16-33/h5-6,9-12,14,18,20,25,28-29,33H,7-8,13,15-17H2,1-4H3/t18-,20-,25?,28-,29-/m0/s1
InChIKeyTVMGFDUVBRLYLJ-XRUFGXCFSA-N
XLogP4.75
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(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]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(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]-1,4-benzoxazin-3-one (CID 23873924) is 4-[(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]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(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]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(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]-1,4-benzoxazin-3-one is CO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N2CCC[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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one?
The InChIKey is TVMGFDUVBRLYLJ-XRUFGXCFSA-N. The full InChI is InChI=1S/C29H37FN2O6Si/c1-18-28(36-2)21-14-19(32-22-9-5-6-10-24(22)37-17-27(32)35)11-12-23(21)38-29(18)25(39(3,4)30)15-26(34)31-13-7-8-20(31)16-33/h5-6,9-12,14,18,20,25,28-29,33H,7-8,13,15-17H2,1-4H3/t18-,20-,25?,28-,29-/m0/s1.
What are the key properties of 4-[(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]-1,4-benzoxazin-3-one?
4-[(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]-1,4-benzoxazin-3-one has a molecular weight of 556.71 g/mol, XLogP of 4.75, 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 23873924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).