2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

C22H24Cl2FN5OSi — CID 171630195

IUPAC2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C22H24Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11H,8-9,12H2,1-4H3,(H,27,28)
InChIKeyDKDGMMBFLSJPPW-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.52
Rot. Bonds6

About 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane

2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171630195) has the molecular formula C22H24Cl2FN5OSi and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID171630195
Molecular FormulaC22H24Cl2FN5OSi
Molecular Weight492.46 g/mol
Exact Mass491.11
IUPAC Name2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane
SMILESCc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2
InChIInChI=1S/C22H24Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11H,8-9,12H2,1-4H3,(H,27,28)
InChIKeyDKDGMMBFLSJPPW-UHFFFAOYSA-N
XLogP6.52
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-3-amine
CID 71105365
(S)-6-Chloro-N-[1-(4-fluorophenyl)ethyl]-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-pyrazol-4-yl)pyridine-2-amine
CID 86659386
4-[3-(2-chlorophenyl)-4-(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl)-1H-pyrazol-1-yl]-2-fluoro-5-methylpyridine
CID 86688652
6-chloro-N-[1-(4-fluorophenyl)ethyl]-4-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyridin-2-amine
CID 87234941
2-[[5-Chloro-3-(2-fluoro-4-pyridinyl)pyrazolo[3,4-c]pyridin-2-yl]methoxy]ethyl-trimethylsilane
CID 140800631
13-Chloro-8-(2,6-difluorophenyl)-3-(oxan-2-yl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 163404767
5-chloro-N-[1-[1-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazol-4-yl]ethenyl]-6-[1-[methyl(propyl)amino]ethenyl]pyridin-3-amine
CID 164863034
8-(2-Chloro-6-fluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
CID 166043227
13-Chloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 166043279
6-chloro-4-(1,4-dimethylpyrazol-5-yl)-3-fluoro-N-[2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]pyridin-2-amine
CID 167528995
13-Chloro-8-(2-chloro-6-fluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
CID 170547191
5,13-Dichloro-8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaene
CID 170547208

Frequently Asked Questions

What is the IUPAC name of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane (CID 171630195) is 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is Cc1nn(COCC[Si](C)(C)C)c2c1N=C(c1c(F)cccc1Cl)Nc1cnc(Cl)cc1-2.
What is the InChIKey of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is DKDGMMBFLSJPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN5OSi/c1-13-20-21(30(29-13)12-31-8-9-32(2,3)4)14-10-18(24)26-11-17(14)27-22(28-20)19-15(23)6-5-7-16(19)25/h5-7,10-11H,8-9,12H2,1-4H3,(H,27,28).
What are the key properties of 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane?
2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 492.46 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[13-chloro-8-(2-chloro-6-fluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171630195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).