(2S,5R,7R)-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-carbonitrile

C30H35F4N3OSi — CID 86722368

IUPAC(2S,5R,7R)-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-carbonitrile
SMILESCC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C30H35F4N3OSi/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-35)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-36-37(27)25-12-10-24(31)11-13-25/h10-13,16-17,19,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m1/s1
InChIKeyBFUWTYBYMSXENY-LDVROUIZSA-N
MW557.71 g/mol
LogP8.39
Rot. Bonds6

About (2S,5R,7R)-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-carbonitrile

(2S,5R,7R)-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-carbonitrile (PubChem CID 86722368) has the molecular formula C30H35F4N3OSi and a molecular weight of 557.71 g/mol. Its IUPAC name is (2S,5R,7R)-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-carbonitrile.

Molecular Properties

Compound Name(2S,5R,7R)-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-carbonitrile
PubChem CID86722368
Molecular FormulaC30H35F4N3OSi
Molecular Weight557.71 g/mol
Exact Mass557.25
IUPAC Name(2S,5R,7R)-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-carbonitrile
SMILESCC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C30H35F4N3OSi/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-35)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-36-37(27)25-12-10-24(31)11-13-25/h10-13,16-17,19,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m1/s1
InChIKeyBFUWTYBYMSXENY-LDVROUIZSA-N
XLogP8.39
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.71
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-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-carbonitrile?
The IUPAC name of (2S,5R,7R)-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-carbonitrile (CID 86722368) is (2S,5R,7R)-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-carbonitrile.
What is the SMILES notation for (2S,5R,7R)-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-carbonitrile?
The canonical SMILES for (2S,5R,7R)-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-carbonitrile is CC[Si](CC)(CC)O[C@]1(C(F)(F)F)CC[C@@]2(C#N)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of (2S,5R,7R)-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-carbonitrile?
The InChIKey is BFUWTYBYMSXENY-LDVROUIZSA-N. The full InChI is InChI=1S/C30H35F4N3OSi/c1-4-39(5-2,6-3)38-29(30(32,33)34)15-14-28(20-35)23(18-29)9-7-8-21-17-27-22(16-26(21)28)19-36-37(27)25-12-10-24(31)11-13-25/h10-13,16-17,19,23H,4-9,14-15,18H2,1-3H3/t23-,28+,29-/m1/s1.
What are the key properties of (2S,5R,7R)-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-carbonitrile?
(2S,5R,7R)-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-carbonitrile has a molecular weight of 557.71 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-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-carbonitrile is sourced from PubChem (CID 86722368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).