tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate

C40H58FN7O5Si2 — CID 66980334

IUPACtert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CCc3c2nc2c(-c4cnc5ccc(F)cc5c4)cnn2c3N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)CC1
InChIInChI=1S/C40H58FN7O5Si2/c1-40(2,3)53-39(50)45-16-14-31(15-17-45)47-35(49)13-11-32-36(47)44-37-33(29-22-28-23-30(41)10-12-34(28)42-24-29)25-43-48(37)38(32)46(26-51-18-20-54(4,5)6)27-52-19-21-55(7,8)9/h10,12,22-25,31H,11,13-21,26-27H2,1-9H3
InChIKeyFCVOKGDBBZUIFO-UHFFFAOYSA-N
MW792.12 g/mol
LogP8.19
Rot. Bonds13

About tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate

tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate (PubChem CID 66980334) has the molecular formula C40H58FN7O5Si2 and a molecular weight of 792.12 g/mol. Its IUPAC name is tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate
PubChem CID66980334
Molecular FormulaC40H58FN7O5Si2
Molecular Weight792.12 g/mol
Exact Mass791.40
IUPAC Nametert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C(=O)CCc3c2nc2c(-c4cnc5ccc(F)cc5c4)cnn2c3N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)CC1
InChIInChI=1S/C40H58FN7O5Si2/c1-40(2,3)53-39(50)45-16-14-31(15-17-45)47-35(49)13-11-32-36(47)44-37-33(29-22-28-23-30(41)10-12-34(28)42-24-29)25-43-48(37)38(32)46(26-51-18-20-54(4,5)6)27-52-19-21-55(7,8)9/h10,12,22-25,31H,11,13-21,26-27H2,1-9H3
InChIKeyFCVOKGDBBZUIFO-UHFFFAOYSA-N
XLogP8.19
TPSA114.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.12
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate (CID 66980334) is tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)CCc3c2nc2c(-c4cnc5ccc(F)cc5c4)cnn2c3N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate?
The InChIKey is FCVOKGDBBZUIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58FN7O5Si2/c1-40(2,3)53-39(50)45-16-14-31(15-17-45)47-35(49)13-11-32-36(47)44-37-33(29-22-28-23-30(41)10-12-34(28)42-24-29)25-43-48(37)38(32)46(26-51-18-20-54(4,5)6)27-52-19-21-55(7,8)9/h10,12,22-25,31H,11,13-21,26-27H2,1-9H3.
What are the key properties of tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate?
tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate has a molecular weight of 792.12 g/mol, XLogP of 8.19, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-[bis(2-trimethylsilylethoxymethyl)amino]-4-(6-fluoroquinolin-3-yl)-12-oxo-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-13-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66980334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).