(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]

C25H27FN2O — CID 74221171

IUPAC(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]
SMILESCC[C@@]12CC[C@@]3(CO3)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27FN2O/c1-2-25-11-10-24(16-29-24)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-27-28(23)21-8-6-20(26)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3/t19-,24+,25-/m1/s1
InChIKeyZKTSPQAEUXCTLG-BTZRARBUSA-N
MW390.50 g/mol
LogP5.72
Rot. Bonds2

About (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]

(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] (PubChem CID 74221171) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane].

Molecular Properties

Compound Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]
PubChem CID74221171
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]
SMILESCC[C@@]12CC[C@@]3(CO3)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C25H27FN2O/c1-2-25-11-10-24(16-29-24)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-27-28(23)21-8-6-20(26)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3/t19-,24+,25-/m1/s1
InChIKeyZKTSPQAEUXCTLG-BTZRARBUSA-N
XLogP5.72
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]?
The IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] (CID 74221171) is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane].
What is the SMILES notation for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]?
The canonical SMILES for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] is CC[C@@]12CC[C@@]3(CO3)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]?
The InChIKey is ZKTSPQAEUXCTLG-BTZRARBUSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-2-25-11-10-24(16-29-24)14-19(25)5-3-4-17-13-23-18(12-22(17)25)15-27-28(23)21-8-6-20(26)7-9-21/h6-9,12-13,15,19H,2-5,10-11,14,16H2,1H3/t19-,24+,25-/m1/s1.
What are the key properties of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane]?
(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] has a molecular weight of 390.50 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)spiro[14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene-5,2'-oxirane] is sourced from PubChem (CID 74221171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).