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

C27H33FN2O2 — CID 74221173

IUPAC(2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCCOC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H33FN2O2/c1-3-27-13-12-26(31,18-32-4-2)16-21(27)7-5-6-19-15-25-20(14-24(19)27)17-29-30(25)23-10-8-22(28)9-11-23/h8-11,14-15,17,21,31H,3-7,12-13,16,18H2,1-2H3/t21-,26+,27-/m1/s1
InChIKeyNEJAKPURVMOKJM-COFKYPDJSA-N
MW436.57 g/mol
LogP5.72
Rot. Bonds5

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

(2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74221173) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-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)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74221173
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name(2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCCOC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H33FN2O2/c1-3-27-13-12-26(31,18-32-4-2)16-21(27)7-5-6-19-15-25-20(14-24(19)27)17-29-30(25)23-10-8-22(28)9-11-23/h8-11,14-15,17,21,31H,3-7,12-13,16,18H2,1-2H3/t21-,26+,27-/m1/s1
InChIKeyNEJAKPURVMOKJM-COFKYPDJSA-N
XLogP5.72
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-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)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-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)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74221173) is (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-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)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-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)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is CCOC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is NEJAKPURVMOKJM-COFKYPDJSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-3-27-13-12-26(31,18-32-4-2)16-21(27)7-5-6-19-15-25-20(14-24(19)27)17-29-30(25)23-10-8-22(28)9-11-23/h8-11,14-15,17,21,31H,3-7,12-13,16,18H2,1-2H3/t21-,26+,27-/m1/s1.
What are the key properties of (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
(2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 436.57 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7R)-5-(ethoxymethyl)-2-ethyl-14-(4-fluorophenyl)-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74221173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).