2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane

C24H34FNO2Si — CID 160995933

IUPAC2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC1=N[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(c2ccccc2F)[C@H]2COC[C@H]2O1
InChIInChI=1S/C24H34FNO2Si/c1-16(2)29(17(3)4,18(5)6)13-12-24(20-10-8-9-11-22(20)25)21-14-27-15-23(21)28-19(7)26-24/h8-11,16-18,21,23H,14-15H2,1-7H3/t21-,23+,24+/m0/s1
InChIKeyHFBZLVJLKPRZIS-QPTUXGOLSA-N
MW415.63 g/mol
LogP5.71
Rot. Bonds4

About 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane

2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 160995933) has the molecular formula C24H34FNO2Si and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID160995933
Molecular FormulaC24H34FNO2Si
Molecular Weight415.63 g/mol
Exact Mass415.23
IUPAC Name2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC1=N[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(c2ccccc2F)[C@H]2COC[C@H]2O1
InChIInChI=1S/C24H34FNO2Si/c1-16(2)29(17(3)4,18(5)6)13-12-24(20-10-8-9-11-22(20)25)21-14-27-15-23(21)28-19(7)26-24/h8-11,16-18,21,23H,14-15H2,1-7H3/t21-,23+,24+/m0/s1
InChIKeyHFBZLVJLKPRZIS-QPTUXGOLSA-N
XLogP5.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane (CID 160995933) is 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane is CC1=N[C@](C#C[Si](C(C)C)(C(C)C)C(C)C)(c2ccccc2F)[C@H]2COC[C@H]2O1.
What is the InChIKey of 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is HFBZLVJLKPRZIS-QPTUXGOLSA-N. The full InChI is InChI=1S/C24H34FNO2Si/c1-16(2)29(17(3)4,18(5)6)13-12-24(20-10-8-9-11-22(20)25)21-14-27-15-23(21)28-19(7)26-24/h8-11,16-18,21,23H,14-15H2,1-7H3/t21-,23+,24+/m0/s1.
What are the key properties of 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane?
2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 415.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aS,7aS)-4-(2-fluorophenyl)-2-methyl-4a,5,7,7a-tetrahydrofuro[3,4-e][1,3]oxazin-4-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 160995933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).