6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

C41H54FN5O6Si — CID 23788471

IUPAC6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@H](OC)[C@@H](C)[C@H](C(CCn1cc(C(CO)c3ccccc3)nn1)[Si](C)(C)F)O2
InChIInChI=1S/C41H54FN5O6Si/c1-6-52-31-15-16-36-29(22-31)23-34(43-19-10-11-21-48)41(50)47(36)30-14-17-37-32(24-30)39(51-3)27(2)40(53-37)38(54(4,5)42)18-20-46-25-35(44-45-46)33(26-49)28-12-8-7-9-13-28/h7-9,12-17,22,24-25,27,33-34,38-40,43,48-49H,6,10-11,18-21,23,26H2,1-5H3/t27-,33?,34?,38?,39-,40-/m1/s1
InChIKeyJGVXHLKYYQRFJL-BQPUYTCISA-N
MW760.00 g/mol
LogP6.47
Rot. Bonds17

About 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one

6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (PubChem CID 23788471) has the molecular formula C41H54FN5O6Si and a molecular weight of 760.00 g/mol. Its IUPAC name is 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
PubChem CID23788471
Molecular FormulaC41H54FN5O6Si
Molecular Weight760.00 g/mol
Exact Mass759.38
IUPAC Name6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one
SMILESCCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@H](OC)[C@@H](C)[C@H](C(CCn1cc(C(CO)c3ccccc3)nn1)[Si](C)(C)F)O2
InChIInChI=1S/C41H54FN5O6Si/c1-6-52-31-15-16-36-29(22-31)23-34(43-19-10-11-21-48)41(50)47(36)30-14-17-37-32(24-30)39(51-3)27(2)40(53-37)38(54(4,5)42)18-20-46-25-35(44-45-46)33(26-49)28-12-8-7-9-13-28/h7-9,12-17,22,24-25,27,33-34,38-40,43,48-49H,6,10-11,18-21,23,26H2,1-5H3/t27-,33?,34?,38?,39-,40-/m1/s1
InChIKeyJGVXHLKYYQRFJL-BQPUYTCISA-N
XLogP6.47
TPSA131.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one (CID 23788471) is 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is CCOc1ccc2c(c1)CC(NCCCCO)C(=O)N2c1ccc2c(c1)[C@H](OC)[C@@H](C)[C@H](C(CCn1cc(C(CO)c3ccccc3)nn1)[Si](C)(C)F)O2.
What is the InChIKey of 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
The InChIKey is JGVXHLKYYQRFJL-BQPUYTCISA-N. The full InChI is InChI=1S/C41H54FN5O6Si/c1-6-52-31-15-16-36-29(22-31)23-34(43-19-10-11-21-48)41(50)47(36)30-14-17-37-32(24-30)39(51-3)27(2)40(53-37)38(54(4,5)42)18-20-46-25-35(44-45-46)33(26-49)28-12-8-7-9-13-28/h7-9,12-17,22,24-25,27,33-34,38-40,43,48-49H,6,10-11,18-21,23,26H2,1-5H3/t27-,33?,34?,38?,39-,40-/m1/s1.
What are the key properties of 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one?
6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one has a molecular weight of 760.00 g/mol, XLogP of 6.47, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-1-[(2R,3R,4R)-2-[1-[fluoro(dimethyl)silyl]-3-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]-3-(4-hydroxybutylamino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23788471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).