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

C27H33FN2O — CID 74221112

IUPAC(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCCC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H33FN2O/c1-3-12-26(31)13-14-27(4-2)21(17-26)7-5-6-19-16-25-20(15-24(19)27)18-29-30(25)23-10-8-22(28)9-11-23/h8-11,15-16,18,21,31H,3-7,12-14,17H2,1-2H3/t21-,26+,27-/m1/s1
InChIKeyZMIQUVIXLOXISS-COFKYPDJSA-N
MW420.57 g/mol
LogP6.48
Rot. Bonds4

About (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-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-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (PubChem CID 74221112) has the molecular formula C27H33FN2O and a molecular weight of 420.57 g/mol. Its IUPAC name is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-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-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
PubChem CID74221112
Molecular FormulaC27H33FN2O
Molecular Weight420.57 g/mol
Exact Mass420.26
IUPAC Name(2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol
SMILESCCC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1
InChIInChI=1S/C27H33FN2O/c1-3-12-26(31)13-14-27(4-2)21(17-26)7-5-6-19-16-25-20(15-24(19)27)18-29-30(25)23-10-8-22(28)9-11-23/h8-11,15-16,18,21,31H,3-7,12-14,17H2,1-2H3/t21-,26+,27-/m1/s1
InChIKeyZMIQUVIXLOXISS-COFKYPDJSA-N
XLogP6.48
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-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-propyl-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-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol (CID 74221112) is (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-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-propyl-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-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is CCC[C@]1(O)CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCC[C@@H]2C1.
What is the InChIKey of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol?
The InChIKey is ZMIQUVIXLOXISS-COFKYPDJSA-N. The full InChI is InChI=1S/C27H33FN2O/c1-3-12-26(31)13-14-27(4-2)21(17-26)7-5-6-19-16-25-20(15-24(19)27)18-29-30(25)23-10-8-22(28)9-11-23/h8-11,15-16,18,21,31H,3-7,12-14,17H2,1-2H3/t21-,26+,27-/m1/s1.
What are the key properties of (2R,5S,7R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-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-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol has a molecular weight of 420.57 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 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)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraen-5-ol is sourced from PubChem (CID 74221112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).