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

C30H40FN9O2Si — CID 59295805

IUPAC10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C30H40FN9O2Si/c1-20(42-43(5,6)30(2,3)4)21-9-10-23(31)24(18-21)38-14-11-37(12-15-38)13-16-39-27-22(19-33-39)28-34-26(25-8-7-17-41-25)36-40(28)29(32)35-27/h7-10,17-20H,11-16H2,1-6H3,(H2,32,35)/t20-/m0/s1
InChIKeyZUIOGASILASJHM-FQEVSTJZSA-N
MW605.80 g/mol
LogP5.36
Rot. Bonds8

About 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-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-(furan-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 59295805) has the molecular formula C30H40FN9O2Si and a molecular weight of 605.80 g/mol. Its IUPAC name is 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-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-(furan-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 CID59295805
Molecular FormulaC30H40FN9O2Si
Molecular Weight605.80 g/mol
Exact Mass605.31
IUPAC Name10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1
InChIInChI=1S/C30H40FN9O2Si/c1-20(42-43(5,6)30(2,3)4)21-9-10-23(31)24(18-21)38-14-11-37(12-15-38)13-16-39-27-22(19-33-39)28-34-26(25-8-7-17-41-25)36-40(28)29(32)35-27/h7-10,17-20H,11-16H2,1-6H3,(H2,32,35)/t20-/m0/s1
InChIKeyZUIOGASILASJHM-FQEVSTJZSA-N
XLogP5.36
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 55.36
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-(furan-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-(furan-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-(furan-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 59295805) is 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-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-(furan-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-(furan-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 C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(F)c(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c1.
What is the InChIKey of 10-[2-[4-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluorophenyl]piperazin-1-yl]ethyl]-4-(furan-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 ZUIOGASILASJHM-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H40FN9O2Si/c1-20(42-43(5,6)30(2,3)4)21-9-10-23(31)24(18-21)38-14-11-37(12-15-38)13-16-39-27-22(19-33-39)28-34-26(25-8-7-17-41-25)36-40(28)29(32)35-27/h7-10,17-20H,11-16H2,1-6H3,(H2,32,35)/t20-/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-(furan-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-(furan-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 605.80 g/mol, XLogP of 5.36, 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-(furan-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 59295805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).