CID 66985799

C30H39ClFN2O5Si — CID 66985799

IUPAC—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(O[Si](C)C)C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O
InChIInChI=1S/C30H39ClFN2O5Si/c1-10-38-29(36)20-16-34(25(17(2)3)27(30(4,5)6)39-40(8)9)22-15-19(28(37-7)33-24(22)26(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,25,27H,10,14H2,1-9H3/t25-,27?/m0/s1
InChIKeyIBIYNAOJJINXQO-PVCWFJFTSA-N
MW590.19 g/mol
LogP6.84
Rot. Bonds10

About CID 66985799

CID 66985799 (PubChem CID 66985799) has the molecular formula C30H39ClFN2O5Si and a molecular weight of 590.19 g/mol.

Molecular Properties

Compound NameCID 66985799
PubChem CID66985799
Molecular FormulaC30H39ClFN2O5Si
Molecular Weight590.19 g/mol
Exact Mass589.23
IUPAC Name—
SMILESCCOC(=O)c1cn([C@@H](C(C)C)C(O[Si](C)C)C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O
InChIInChI=1S/C30H39ClFN2O5Si/c1-10-38-29(36)20-16-34(25(17(2)3)27(30(4,5)6)39-40(8)9)22-15-19(28(37-7)33-24(22)26(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,25,27H,10,14H2,1-9H3/t25-,27?/m0/s1
InChIKeyIBIYNAOJJINXQO-PVCWFJFTSA-N
XLogP6.84
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.19
LogP ≤ 56.84
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 66985803
CID 66985803
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
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]-8-ethoxy-1-[6-[hydroxy(dimethyl)silyl]-2,2,6-trimethylheptan-3-yl]-4-oxoquinoline-3-carboxylate
CID 77417575
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
ethyl 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(2-methoxycarbonyloxyethyl)-4-oxoquinoline-3-carboxylate
CID 144602801
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]-1-[1-(hydroxymethyl)-2-propan-2-ylcyclopropyl]-7-methoxy-4-oxoquinoline-3-carboxylate
CID 163916345
6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-(1-methoxycarbonyloxy-3-methylbutan-2-yl)-4-oxoquinoline-3-carboxylic acid
CID 67346197

Frequently Asked Questions

What is the IUPAC name of CID 66985799?
The IUPAC name of CID 66985799 (CID 66985799) is not available.
What is the SMILES notation for CID 66985799?
The canonical SMILES for CID 66985799 is CCOC(=O)c1cn([C@@H](C(C)C)C(O[Si](C)C)C(C)(C)C)c2cc(Cc3cccc(Cl)c3F)c(OC)nc2c1=O.
What is the InChIKey of CID 66985799?
The InChIKey is IBIYNAOJJINXQO-PVCWFJFTSA-N. The full InChI is InChI=1S/C30H39ClFN2O5Si/c1-10-38-29(36)20-16-34(25(17(2)3)27(30(4,5)6)39-40(8)9)22-15-19(28(37-7)33-24(22)26(20)35)14-18-12-11-13-21(31)23(18)32/h11-13,15-17,25,27H,10,14H2,1-9H3/t25-,27?/m0/s1.
What are the key properties of CID 66985799?
CID 66985799 has a molecular weight of 590.19 g/mol, XLogP of 6.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66985799 is sourced from PubChem (CID 66985799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).