(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine

C27H39F2N — CID 129066325

IUPAC(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine
SMILESC=C(/C=C1/CC/C=C(C)\N=C(\C2=CC3CCCC2CC3)C1CCC)CCC(C)(F)F
InChIInChI=1S/C27H39F2N/c1-5-8-24-23(17-19(2)15-16-27(4,28)29)12-6-9-20(3)30-26(24)25-18-21-10-7-11-22(25)14-13-21/h9,17-18,21-22,24H,2,5-8,10-16H2,1,3-4H3/b20-9-,23-17-,30-26+
InChIKeyGTNBCZFEVSSCDU-KARIRGGNSA-N
MW415.61 g/mol
LogP8.60
Rot. Bonds7

About (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine

(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine (PubChem CID 129066325) has the molecular formula C27H39F2N and a molecular weight of 415.61 g/mol. Its IUPAC name is (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine.

Molecular Properties

Compound Name(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine
PubChem CID129066325
Molecular FormulaC27H39F2N
Molecular Weight415.61 g/mol
Exact Mass415.31
IUPAC Name(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine
SMILESC=C(/C=C1/CC/C=C(C)\N=C(\C2=CC3CCCC2CC3)C1CCC)CCC(C)(F)F
InChIInChI=1S/C27H39F2N/c1-5-8-24-23(17-19(2)15-16-27(4,28)29)12-6-9-20(3)30-26(24)25-18-21-10-7-11-22(25)14-13-21/h9,17-18,21-22,24H,2,5-8,10-16H2,1,3-4H3/b20-9-,23-17-,30-26+
InChIKeyGTNBCZFEVSSCDU-KARIRGGNSA-N
XLogP8.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine?
The IUPAC name of (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine (CID 129066325) is (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine.
What is the SMILES notation for (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine?
The canonical SMILES for (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine is C=C(/C=C1/CC/C=C(C)\N=C(\C2=CC3CCCC2CC3)C1CCC)CCC(C)(F)F.
What is the InChIKey of (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine?
The InChIKey is GTNBCZFEVSSCDU-KARIRGGNSA-N. The full InChI is InChI=1S/C27H39F2N/c1-5-8-24-23(17-19(2)15-16-27(4,28)29)12-6-9-20(3)30-26(24)25-18-21-10-7-11-22(25)14-13-21/h9,17-18,21-22,24H,2,5-8,10-16H2,1,3-4H3/b20-9-,23-17-,30-26+.
What are the key properties of (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine?
(4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine has a molecular weight of 415.61 g/mol, XLogP of 8.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7E)-2-(6-bicyclo[3.2.2]non-6-enyl)-4-(5,5-difluoro-2-methylidenehexylidene)-8-methyl-3-propyl-5,6-dihydro-3H-azocine is sourced from PubChem (CID 129066325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).