1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one

C19H28FNO4Si — CID 23817334

IUPAC1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one
SMILESCO[C@@H]1c2cc(N3CCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C19H28FNO4Si/c1-12-18(24-2)14-11-13(21-9-7-17(21)23)5-6-15(14)25-19(12)16(8-10-22)26(3,4)20/h5-6,11-12,16,18-19,22H,7-10H2,1-4H3/t12-,16?,18-,19-/m0/s1
InChIKeyNRTWCXFWWUHCLW-YVFUWJTFSA-N
MW381.52 g/mol
LogP3.44
Rot. Bonds6

About 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one

1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one (PubChem CID 23817334) has the molecular formula C19H28FNO4Si and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one.

Molecular Properties

Compound Name1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one
PubChem CID23817334
Molecular FormulaC19H28FNO4Si
Molecular Weight381.52 g/mol
Exact Mass381.18
IUPAC Name1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one
SMILESCO[C@@H]1c2cc(N3CCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C19H28FNO4Si/c1-12-18(24-2)14-11-13(21-9-7-17(21)23)5-6-15(14)25-19(12)16(8-10-22)26(3,4)20/h5-6,11-12,16,18-19,22H,7-10H2,1-4H3/t12-,16?,18-,19-/m0/s1
InChIKeyNRTWCXFWWUHCLW-YVFUWJTFSA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one?
The IUPAC name of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one (CID 23817334) is 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one.
What is the SMILES notation for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one?
The canonical SMILES for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one is CO[C@@H]1c2cc(N3CCC3=O)ccc2O[C@H](C(CCO)[Si](C)(C)F)[C@H]1C.
What is the InChIKey of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one?
The InChIKey is NRTWCXFWWUHCLW-YVFUWJTFSA-N. The full InChI is InChI=1S/C19H28FNO4Si/c1-12-18(24-2)14-11-13(21-9-7-17(21)23)5-6-15(14)25-19(12)16(8-10-22)26(3,4)20/h5-6,11-12,16,18-19,22H,7-10H2,1-4H3/t12-,16?,18-,19-/m0/s1.
What are the key properties of 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one?
1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one has a molecular weight of 381.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]azetidin-2-one is sourced from PubChem (CID 23817334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).