(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

C26H31FN2O2 — CID 74221172

IUPAC(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCC[C@@]12CC[C@@](O)(COC)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C26H31FN2O2/c1-3-26-12-11-25(30,17-31-2)15-20(26)6-4-5-18-14-24-19(13-23(18)26)16-28-29(24)22-9-7-21(27)8-10-22/h7-10,13-14,16,20,30H,3-6,11-12,15,17H2,1-2H3/t20-,25+,26-/m1/s1
InChIKeyWABAURUMMWQJRY-RFLWCCGPSA-N
MW422.54 g/mol
LogP5.33
Rot. Bonds4

About (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol

(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74221172) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.

Molecular Properties

Compound Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74221172
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCC[C@@]12CC[C@@](O)(COC)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12
InChIInChI=1S/C26H31FN2O2/c1-3-26-12-11-25(30,17-31-2)15-20(26)6-4-5-18-14-24-19(13-23(18)26)16-28-29(24)22-9-7-21(27)8-10-22/h7-10,13-14,16,20,30H,3-6,11-12,15,17H2,1-2H3/t20-,25+,26-/m1/s1
InChIKeyWABAURUMMWQJRY-RFLWCCGPSA-N
XLogP5.33
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The IUPAC name of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74221172) is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol.
What is the SMILES notation for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The canonical SMILES for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is CC[C@@]12CC[C@@](O)(COC)C[C@H]1CCCc1cc3c(cnn3-c3ccc(F)cc3)cc12.
What is the InChIKey of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is WABAURUMMWQJRY-RFLWCCGPSA-N. The full InChI is InChI=1S/C26H31FN2O2/c1-3-26-12-11-25(30,17-31-2)15-20(26)6-4-5-18-14-24-19(13-23(18)26)16-28-29(24)22-9-7-21(27)8-10-22/h7-10,13-14,16,20,30H,3-6,11-12,15,17H2,1-2H3/t20-,25+,26-/m1/s1.
What are the key properties of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 422.54 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-(methoxymethyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74221172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).