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

C27H33FN2O2 — CID 59799481

IUPAC2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1
InChIInChI=1S/C27H33FN2O2/c1-19(31)32-13-12-29-8-10-30(11-9-29)18-20-14-26-24-5-3-2-4-21(24)16-22-6-7-23(28)17-25(22)27(26)15-20/h2-7,17,20,26-27H,8-16,18H2,1H3
InChIKeyYVOJNNUGHLUPGT-UHFFFAOYSA-N
MW436.57 g/mol
LogP4.19
Rot. Bonds5

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

2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate (PubChem CID 59799481) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate
PubChem CID59799481
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1
InChIInChI=1S/C27H33FN2O2/c1-19(31)32-13-12-29-8-10-30(11-9-29)18-20-14-26-24-5-3-2-4-21(24)16-22-6-7-23(28)17-25(22)27(26)15-20/h2-7,17,20,26-27H,8-16,18H2,1H3
InChIKeyYVOJNNUGHLUPGT-UHFFFAOYSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate (CID 59799481) is 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC2CC3c4ccccc4Cc4ccc(F)cc4C3C2)CC1.
What is the InChIKey of 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate?
The InChIKey is YVOJNNUGHLUPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O2/c1-19(31)32-13-12-29-8-10-30(11-9-29)18-20-14-26-24-5-3-2-4-21(24)16-22-6-7-23(28)17-25(22)27(26)15-20/h2-7,17,20,26-27H,8-16,18H2,1H3.
What are the key properties of 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate?
2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate has a molecular weight of 436.57 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(9-fluoro-4-tetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaenyl)methyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 59799481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).