CID 66985747

C29H36F2N2O4Si — CID 66985747

IUPAC—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cnc(Cc3ccc(F)c(F)c3)cc2c1=O
InChIInChI=1S/C29H36F2N2O4Si/c1-9-36-27(35)21-16-33(26(17(2)3)29(7,8)37-38-28(4,5)6)24-15-32-19(14-20(24)25(21)34)12-18-10-11-22(30)23(31)13-18/h10-11,13-17,26H,9,12H2,1-8H3/t26-/m0/s1
InChIKeyDCVGLLKTUNCALP-SANMLTNESA-N
MW542.70 g/mol
LogP6.27
Rot. Bonds9

About CID 66985747

CID 66985747 (PubChem CID 66985747) has the molecular formula C29H36F2N2O4Si and a molecular weight of 542.70 g/mol.

Molecular Properties

Compound NameCID 66985747
PubChem CID66985747
Molecular FormulaC29H36F2N2O4Si
Molecular Weight542.70 g/mol
Exact Mass542.24
IUPAC Name—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cnc(Cc3ccc(F)c(F)c3)cc2c1=O
InChIInChI=1S/C29H36F2N2O4Si/c1-9-36-27(35)21-16-33(26(17(2)3)29(7,8)37-38-28(4,5)6)24-15-32-19(14-20(24)25(21)34)12-18-10-11-22(30)23(31)13-18/h10-11,13-17,26H,9,12H2,1-8H3/t26-/m0/s1
InChIKeyDCVGLLKTUNCALP-SANMLTNESA-N
XLogP6.27
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 66985803
CID 66985803
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
CID 58334705
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethyl 7-fluoro-6-[6-(methoxymethyl)-3-pyridinyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 130454047
ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
CID 131740166
ethyl 8-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-3-[(3-chloro-2-fluorophenyl)methyl]-5-oxopyrido[2,3-c]pyridazine-6-carboxylate
CID 58334656
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-[(3S)-2-tert-butylsilyloxy-2,4,4-trimethylpentan-3-yl]-6-[2-(2,4-difluorophenyl)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 131740230
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481

Frequently Asked Questions

What is the IUPAC name of CID 66985747?
The IUPAC name of CID 66985747 (CID 66985747) is not available.
What is the SMILES notation for CID 66985747?
The canonical SMILES for CID 66985747 is CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cnc(Cc3ccc(F)c(F)c3)cc2c1=O.
What is the InChIKey of CID 66985747?
The InChIKey is DCVGLLKTUNCALP-SANMLTNESA-N. The full InChI is InChI=1S/C29H36F2N2O4Si/c1-9-36-27(35)21-16-33(26(17(2)3)29(7,8)37-38-28(4,5)6)24-15-32-19(14-20(24)25(21)34)12-18-10-11-22(30)23(31)13-18/h10-11,13-17,26H,9,12H2,1-8H3/t26-/m0/s1.
What are the key properties of CID 66985747?
CID 66985747 has a molecular weight of 542.70 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66985747 is sourced from PubChem (CID 66985747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).