(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde

C30H36F4N2O2Si — CID 86722374

IUPAC(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@@]1(C(F)(F)F)CC[C@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C30H36F4N2O2Si/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-37)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-35-36(27)25-12-10-24(31)11-13-25/h10-13,16-17,19-20,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m0/s1
InChIKeyMTJLLELHCNSZTA-QKZGOTKPSA-N
MW560.71 g/mol
LogP8.06
Rot. Bonds7

About (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde

(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde (PubChem CID 86722374) has the molecular formula C30H36F4N2O2Si and a molecular weight of 560.71 g/mol. Its IUPAC name is (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde
PubChem CID86722374
Molecular FormulaC30H36F4N2O2Si
Molecular Weight560.71 g/mol
Exact Mass560.25
IUPAC Name(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde
SMILESCC[Si](CC)(CC)O[C@@]1(C(F)(F)F)CC[C@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1
InChIInChI=1S/C30H36F4N2O2Si/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-37)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-35-36(27)25-12-10-24(31)11-13-25/h10-13,16-17,19-20,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m0/s1
InChIKeyMTJLLELHCNSZTA-QKZGOTKPSA-N
XLogP8.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde?
The IUPAC name of (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde (CID 86722374) is (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde.
What is the SMILES notation for (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde?
The canonical SMILES for (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde is CC[Si](CC)(CC)O[C@@]1(C(F)(F)F)CC[C@]2(C=O)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@H]2C1.
What is the InChIKey of (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde?
The InChIKey is MTJLLELHCNSZTA-QKZGOTKPSA-N. The full InChI is InChI=1S/C30H36F4N2O2Si/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-37)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-35-36(27)25-12-10-24(31)11-13-25/h10-13,16-17,19-20,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m0/s1.
What are the key properties of (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde?
(2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde has a molecular weight of 560.71 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S)-14-(4-fluorophenyl)-5-triethylsilyloxy-5-(trifluoromethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-2-carbaldehyde is sourced from PubChem (CID 86722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).