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

C23H29FN2O4Si — CID 23759493

IUPAC2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one
SMILESCO[C@H]1c2cc(-n3[nH]c4ccccc4c3=O)ccc2O[C@@H](C(CCO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C23H29FN2O4Si/c1-14-21(29-2)17-13-15(26-23(28)16-7-5-6-8-18(16)25-26)9-10-19(17)30-22(14)20(11-12-27)31(3,4)24/h5-10,13-14,20-22,25,27H,11-12H2,1-4H3/t14-,20?,21-,22-/m1/s1
InChIKeyCGHURBSJQFKFSV-VEMZOLNISA-N
MW444.58 g/mol
LogP4.33
Rot. Bonds6

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

2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one (PubChem CID 23759493) has the molecular formula C23H29FN2O4Si and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one.

Molecular Properties

Compound Name2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one
PubChem CID23759493
Molecular FormulaC23H29FN2O4Si
Molecular Weight444.58 g/mol
Exact Mass444.19
IUPAC Name2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one
SMILESCO[C@H]1c2cc(-n3[nH]c4ccccc4c3=O)ccc2O[C@@H](C(CCO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C23H29FN2O4Si/c1-14-21(29-2)17-13-15(26-23(28)16-7-5-6-8-18(16)25-26)9-10-19(17)30-22(14)20(11-12-27)31(3,4)24/h5-10,13-14,20-22,25,27H,11-12H2,1-4H3/t14-,20?,21-,22-/m1/s1
InChIKeyCGHURBSJQFKFSV-VEMZOLNISA-N
XLogP4.33
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'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 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one?
The IUPAC name of 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one (CID 23759493) is 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one.
What is the SMILES notation for 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one?
The canonical SMILES for 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one is CO[C@H]1c2cc(-n3[nH]c4ccccc4c3=O)ccc2O[C@@H](C(CCO)[Si](C)(C)F)[C@@H]1C.
What is the InChIKey of 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one?
The InChIKey is CGHURBSJQFKFSV-VEMZOLNISA-N. The full InChI is InChI=1S/C23H29FN2O4Si/c1-14-21(29-2)17-13-15(26-23(28)16-7-5-6-8-18(16)25-26)9-10-19(17)30-22(14)20(11-12-27)31(3,4)24/h5-10,13-14,20-22,25,27H,11-12H2,1-4H3/t14-,20?,21-,22-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one?
2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one has a molecular weight of 444.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-1H-indazol-3-one is sourced from PubChem (CID 23759493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).