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

C27H33FN2 — CID 144586464

IUPAC(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene
SMILESCCCC1CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C27H33FN2/c1-3-6-19-13-14-27(4-2)22(15-19)8-5-7-20-17-26-21(16-25(20)27)18-29-30(26)24-11-9-23(28)10-12-24/h9-12,16-19,22H,3-8,13-15H2,1-2H3/t19?,22?,27-/m1/s1
InChIKeyZWINCTMNWNHSKD-XTMOMDIJSA-N
MW404.57 g/mol
LogP7.37
Rot. Bonds4

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

(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene (PubChem CID 144586464) has the molecular formula C27H33FN2 and a molecular weight of 404.57 g/mol. Its IUPAC name is (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene.

Molecular Properties

Compound Name(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene
PubChem CID144586464
Molecular FormulaC27H33FN2
Molecular Weight404.57 g/mol
Exact Mass404.26
IUPAC Name(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene
SMILESCCCC1CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1
InChIInChI=1S/C27H33FN2/c1-3-6-19-13-14-27(4-2)22(15-19)8-5-7-20-17-26-21(16-25(20)27)18-29-30(26)24-11-9-23(28)10-12-24/h9-12,16-19,22H,3-8,13-15H2,1-2H3/t19?,22?,27-/m1/s1
InChIKeyZWINCTMNWNHSKD-XTMOMDIJSA-N
XLogP7.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene?
The IUPAC name of (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene (CID 144586464) is (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene.
What is the SMILES notation for (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene?
The canonical SMILES for (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene is CCCC1CC[C@@]2(CC)c3cc4cnn(-c5ccc(F)cc5)c4cc3CCCC2C1.
What is the InChIKey of (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene?
The InChIKey is ZWINCTMNWNHSKD-XTMOMDIJSA-N. The full InChI is InChI=1S/C27H33FN2/c1-3-6-19-13-14-27(4-2)22(15-19)8-5-7-20-17-26-21(16-25(20)27)18-29-30(26)24-11-9-23(28)10-12-24/h9-12,16-19,22H,3-8,13-15H2,1-2H3/t19?,22?,27-/m1/s1.
What are the key properties of (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene?
(2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene has a molecular weight of 404.57 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-14-(4-fluorophenyl)-5-propyl-14,15-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),12,15,17-tetraene is sourced from PubChem (CID 144586464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).