CID 66985803

C30H38ClFN2O5Si — CID 66985803

IUPAC—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O
InChIInChI=1S/C30H38ClFN2O5Si/c1-10-38-28(36)20-16-34(26(17(2)3)30(7,8)39-40-29(4,5)6)22-15-19(27(37-9)33-24(22)25(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,26H,10,14H2,1-9H3/t26-/m0/s1
InChIKeyRGJNPEJEOOQFFN-SANMLTNESA-N
MW589.18 g/mol
LogP6.80
Rot. Bonds10

About CID 66985803

CID 66985803 (PubChem CID 66985803) has the molecular formula C30H38ClFN2O5Si and a molecular weight of 589.18 g/mol.

Molecular Properties

Compound NameCID 66985803
PubChem CID66985803
Molecular FormulaC30H38ClFN2O5Si
Molecular Weight589.18 g/mol
Exact Mass588.22
IUPAC Name—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O
InChIInChI=1S/C30H38ClFN2O5Si/c1-10-38-28(36)20-16-34(26(17(2)3)30(7,8)39-40-29(4,5)6)22-15-19(27(37-9)33-24(22)25(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,26H,10,14H2,1-9H3/t26-/m0/s1
InChIKeyRGJNPEJEOOQFFN-SANMLTNESA-N
XLogP6.80
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.18
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 66985799
CID 66985799
ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-[(3-chloro-2-fluorophenyl)methyl]-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
CID 137329884
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
CID 58334706
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334724
CID 66985747
CID 66985747
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 58801743
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 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
CID 144602801
ethyl 5-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
CID 137329885
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-6-iodo-4-oxo-7-propan-2-yloxyquinoline-3-carboxylate
CID 158265861
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-deuterio-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid;ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-4-oxoquinoline-3-carboxylate
CID 159144640
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
CID 77417575

Frequently Asked Questions

What is the IUPAC name of CID 66985803?
The IUPAC name of CID 66985803 (CID 66985803) is not available.
What is the SMILES notation for CID 66985803?
The canonical SMILES for CID 66985803 is CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[Si]C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O.
What is the InChIKey of CID 66985803?
The InChIKey is RGJNPEJEOOQFFN-SANMLTNESA-N. The full InChI is InChI=1S/C30H38ClFN2O5Si/c1-10-38-28(36)20-16-34(26(17(2)3)30(7,8)39-40-29(4,5)6)22-15-19(27(37-9)33-24(22)25(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,26H,10,14H2,1-9H3/t26-/m0/s1.
What are the key properties of CID 66985803?
CID 66985803 has a molecular weight of 589.18 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66985803 is sourced from PubChem (CID 66985803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).