1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one

C36H43FN4O3Si — CID 23788552

IUPAC1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(N2C(=O)CCc3ccccc32)cc1
InChIInChI=1S/C36H43FN4O3Si/c1-25-33(19-15-26-13-17-29(18-14-26)41-32-12-8-7-11-28(32)16-20-35(41)43)44-34(36(25)45(2,3)37)21-22-40-23-31(38-39-40)30(24-42)27-9-5-4-6-10-27/h4-14,17-18,23,25,30,33-34,36,42H,15-16,19-22,24H2,1-3H3/t25-,30?,33+,34-,36+/m1/s1
InChIKeyYUYXDWLKVKSKTO-BKUKYLJUSA-N
MW626.85 g/mol
LogP6.98
Rot. Bonds11

About 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one

1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23788552) has the molecular formula C36H43FN4O3Si and a molecular weight of 626.85 g/mol. Its IUPAC name is 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
PubChem CID23788552
Molecular FormulaC36H43FN4O3Si
Molecular Weight626.85 g/mol
Exact Mass626.31
IUPAC Name1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one
SMILESC[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(N2C(=O)CCc3ccccc32)cc1
InChIInChI=1S/C36H43FN4O3Si/c1-25-33(19-15-26-13-17-29(18-14-26)41-32-12-8-7-11-28(32)16-20-35(41)43)44-34(36(25)45(2,3)37)21-22-40-23-31(38-39-40)30(24-42)27-9-5-4-6-10-27/h4-14,17-18,23,25,30,33-34,36,42H,15-16,19-22,24H2,1-3H3/t25-,30?,33+,34-,36+/m1/s1
InChIKeyYUYXDWLKVKSKTO-BKUKYLJUSA-N
XLogP6.98
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.85
LogP ≤ 56.98
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 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one (CID 23788552) is 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CCn2cc(C(CO)c3ccccc3)nn2)O[C@H]1CCc1ccc(N2C(=O)CCc3ccccc32)cc1.
What is the InChIKey of 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
The InChIKey is YUYXDWLKVKSKTO-BKUKYLJUSA-N. The full InChI is InChI=1S/C36H43FN4O3Si/c1-25-33(19-15-26-13-17-29(18-14-26)41-32-12-8-7-11-28(32)16-20-35(41)43)44-34(36(25)45(2,3)37)21-22-40-23-31(38-39-40)30(24-42)27-9-5-4-6-10-27/h4-14,17-18,23,25,30,33-34,36,42H,15-16,19-22,24H2,1-3H3/t25-,30?,33+,34-,36+/m1/s1.
What are the key properties of 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one?
1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 626.85 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23788552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).