10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C31H42FN9O2Si — CID 59295824

IUPAC10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O[Si](C)(C)C(C)(C)C)ccc6F)CC5)c4nc(N)n3n2)o1
InChIInChI=1S/C31H42FN9O2Si/c1-20-8-11-26(42-20)27-35-29-23-19-34-40(28(23)36-30(33)41(29)37-27)17-14-38-12-15-39(16-13-38)25-18-22(9-10-24(25)32)21(2)43-44(6,7)31(3,4)5/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,36)/t21-/m0/s1
InChIKeyYJDAJLFEPLICMT-NRFANRHFSA-N
MW619.82 g/mol
LogP5.67
Rot. Bonds8

About 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 59295824) has the molecular formula C31H42FN9O2Si and a molecular weight of 619.82 g/mol. Its IUPAC name is 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID59295824
Molecular FormulaC31H42FN9O2Si
Molecular Weight619.82 g/mol
Exact Mass619.32
IUPAC Name10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O[Si](C)(C)C(C)(C)C)ccc6F)CC5)c4nc(N)n3n2)o1
InChIInChI=1S/C31H42FN9O2Si/c1-20-8-11-26(42-20)27-35-29-23-19-34-40(28(23)36-30(33)41(29)37-27)17-14-38-12-15-39(16-13-38)25-18-22(9-10-24(25)32)21(2)43-44(6,7)31(3,4)5/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,36)/t21-/m0/s1
InChIKeyYJDAJLFEPLICMT-NRFANRHFSA-N
XLogP5.67
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 59295824) is 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is Cc1ccc(-c2nc3c4cnn(CCN5CCN(c6cc([C@H](C)O[Si](C)(C)C(C)(C)C)ccc6F)CC5)c4nc(N)n3n2)o1.
What is the InChIKey of 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is YJDAJLFEPLICMT-NRFANRHFSA-N. The full InChI is InChI=1S/C31H42FN9O2Si/c1-20-8-11-26(42-20)27-35-29-23-19-34-40(28(23)36-30(33)41(29)37-27)17-14-38-12-15-39(16-13-38)25-18-22(9-10-24(25)32)21(2)43-44(6,7)31(3,4)5/h8-11,18-19,21H,12-17H2,1-7H3,(H2,33,36)/t21-/m0/s1.
What are the key properties of 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 619.82 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 59295824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).