3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one

C38H45FN6O2Si — CID 91193940

IUPAC3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one
SMILESCCC1(c2cc(C)c3nn(COCC[Si](C)(C)C)cc3c2)CC(N2Cc3cccc(F)c3NC2=O)CCN1c1cc2ccccc2cn1
InChIInChI=1S/C38H45FN6O2Si/c1-6-38(31-18-26(2)35-30(19-31)23-43(42-35)25-47-16-17-48(3,4)5)21-32(44-24-29-12-9-13-33(39)36(29)41-37(44)46)14-15-45(38)34-20-27-10-7-8-11-28(27)22-40-34/h7-13,18-20,22-23,32H,6,14-17,21,24-25H2,1-5H3,(H,41,46)
InChIKeyWYBZZPZQZQLLQU-UHFFFAOYSA-N
MW664.90 g/mol
LogP8.67
Rot. Bonds9

About 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one

3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one (PubChem CID 91193940) has the molecular formula C38H45FN6O2Si and a molecular weight of 664.90 g/mol. Its IUPAC name is 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one
PubChem CID91193940
Molecular FormulaC38H45FN6O2Si
Molecular Weight664.90 g/mol
Exact Mass664.34
IUPAC Name3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one
SMILESCCC1(c2cc(C)c3nn(COCC[Si](C)(C)C)cc3c2)CC(N2Cc3cccc(F)c3NC2=O)CCN1c1cc2ccccc2cn1
InChIInChI=1S/C38H45FN6O2Si/c1-6-38(31-18-26(2)35-30(19-31)23-43(42-35)25-47-16-17-48(3,4)5)21-32(44-24-29-12-9-13-33(39)36(29)41-37(44)46)14-15-45(38)34-20-27-10-7-8-11-28(27)22-40-34/h7-13,18-20,22-23,32H,6,14-17,21,24-25H2,1-5H3,(H,41,46)
InChIKeyWYBZZPZQZQLLQU-UHFFFAOYSA-N
XLogP8.67
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.90
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11467108
US11247989, Example 127
CID 132186715
US11247989, Example 128
CID 132186788
US12226414, Example 4
CID 150279454
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-(7-methyl-1H-indazol-5-yl)ethyl]piperidine-1-carboxamide
CID 11273193
[1-Isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 57794605
[1-(4,6-Dimethylpyrimidin-2-yl)-2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl] 4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 57794612
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]-1-quinolin-2-ylethyl]piperidine-1-carboxamide
CID 57794666
4-(8-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]ethyl]piperidine-1-carboxamide
CID 57794713
tert-butyl 1-((4-(1-(3-fluorobenzyl)-1H-indazol-5-ylamino)quinazolin-5-yl)methyl)piperidin-4-ylcarbamate
CID 58711715
8-[6-Amino-5-(trifluoromethyl)pyridin-3-yl]-1-[6-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-2-methylpyridin-3-yl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 59612964
8-[5-Fluoro-6-(methylamino)-3-pyridinyl]-3-methyl-1-(3-methyl-1-propan-2-ylpyrazol-4-yl)imidazo[4,5-c]quinolin-2-one
CID 59619944

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one (CID 91193940) is 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one is CCC1(c2cc(C)c3nn(COCC[Si](C)(C)C)cc3c2)CC(N2Cc3cccc(F)c3NC2=O)CCN1c1cc2ccccc2cn1.
What is the InChIKey of 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one?
The InChIKey is WYBZZPZQZQLLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN6O2Si/c1-6-38(31-18-26(2)35-30(19-31)23-43(42-35)25-47-16-17-48(3,4)5)21-32(44-24-29-12-9-13-33(39)36(29)41-37(44)46)14-15-45(38)34-20-27-10-7-8-11-28(27)22-40-34/h7-13,18-20,22-23,32H,6,14-17,21,24-25H2,1-5H3,(H,41,46).
What are the key properties of 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one?
3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one has a molecular weight of 664.90 g/mol, XLogP of 8.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-1-isoquinolin-3-yl-2-[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]-8-fluoro-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 91193940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).