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

C24H29FN2O4Si — CID 23901727

IUPAC2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one
SMILESCO[C@H]1c2cc(-n3ncc4ccccc4c3=O)ccc2O[C@@H](C(CCO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C24H29FN2O4Si/c1-15-22(30-2)19-13-17(27-24(29)18-8-6-5-7-16(18)14-26-27)9-10-20(19)31-23(15)21(11-12-28)32(3,4)25/h5-10,13-15,21-23,28H,11-12H2,1-4H3/t15-,21?,22-,23-/m1/s1
InChIKeySAKKLPPQTYYSQH-NTPOECHASA-N
MW456.59 g/mol
LogP4.40
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]phthalazin-1-one

2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one (PubChem CID 23901727) has the molecular formula C24H29FN2O4Si and a molecular weight of 456.59 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]phthalazin-1-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]phthalazin-1-one
PubChem CID23901727
Molecular FormulaC24H29FN2O4Si
Molecular Weight456.59 g/mol
Exact Mass456.19
IUPAC Name2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one
SMILESCO[C@H]1c2cc(-n3ncc4ccccc4c3=O)ccc2O[C@@H](C(CCO)[Si](C)(C)F)[C@@H]1C
InChIInChI=1S/C24H29FN2O4Si/c1-15-22(30-2)19-13-17(27-24(29)18-8-6-5-7-16(18)14-26-27)9-10-20(19)31-23(15)21(11-12-28)32(3,4)25/h5-10,13-15,21-23,28H,11-12H2,1-4H3/t15-,21?,22-,23-/m1/s1
InChIKeySAKKLPPQTYYSQH-NTPOECHASA-N
XLogP4.40
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.40
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 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-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]phthalazin-1-one (CID 23901727) is 2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-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]phthalazin-1-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]phthalazin-1-one is CO[C@H]1c2cc(-n3ncc4ccccc4c3=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]phthalazin-1-one?
The InChIKey is SAKKLPPQTYYSQH-NTPOECHASA-N. The full InChI is InChI=1S/C24H29FN2O4Si/c1-15-22(30-2)19-13-17(27-24(29)18-8-6-5-7-16(18)14-26-27)9-10-20(19)31-23(15)21(11-12-28)32(3,4)25/h5-10,13-15,21-23,28H,11-12H2,1-4H3/t15-,21?,22-,23-/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]phthalazin-1-one?
2-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-hydroxypropyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one has a molecular weight of 456.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]phthalazin-1-one is sourced from PubChem (CID 23901727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).