2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate

C28H37FN2O2 — CID 71068613

IUPAC2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate
SMILESCCN(CCN(C)CCOC(C)=O)CC1CC2c3ccccc3Cc3ccc(F)cc3C2C1
InChIInChI=1S/C28H37FN2O2/c1-4-31(12-11-30(3)13-14-33-20(2)32)19-21-15-27-25-8-6-5-7-22(25)17-23-9-10-24(29)18-26(23)28(27)16-21/h5-10,18,21,27-28H,4,11-17,19H2,1-3H3
InChIKeyZODCQYMTTOCHMH-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.82
Rot. Bonds9

About 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate

2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate (PubChem CID 71068613) has the molecular formula C28H37FN2O2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate.

Molecular Properties

Compound Name2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate
PubChem CID71068613
Molecular FormulaC28H37FN2O2
Molecular Weight452.61 g/mol
Exact Mass452.28
IUPAC Name2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate
SMILESCCN(CCN(C)CCOC(C)=O)CC1CC2c3ccccc3Cc3ccc(F)cc3C2C1
InChIInChI=1S/C28H37FN2O2/c1-4-31(12-11-30(3)13-14-33-20(2)32)19-21-15-27-25-8-6-5-7-22(25)17-23-9-10-24(29)18-26(23)28(27)16-21/h5-10,18,21,27-28H,4,11-17,19H2,1-3H3
InChIKeyZODCQYMTTOCHMH-UHFFFAOYSA-N
XLogP4.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate?
The IUPAC name of 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate (CID 71068613) is 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate.
What is the SMILES notation for 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate?
The canonical SMILES for 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate is CCN(CCN(C)CCOC(C)=O)CC1CC2c3ccccc3Cc3ccc(F)cc3C2C1.
What is the InChIKey of 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate?
The InChIKey is ZODCQYMTTOCHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O2/c1-4-31(12-11-30(3)13-14-33-20(2)32)19-21-15-27-25-8-6-5-7-22(25)17-23-9-10-24(29)18-26(23)28(27)16-21/h5-10,18,21,27-28H,4,11-17,19H2,1-3H3.
What are the key properties of 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate?
2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate has a molecular weight of 452.61 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]amino]ethyl-methylamino]ethyl acetate is sourced from PubChem (CID 71068613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).