1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine

C27H47FN2 — CID 143036842

IUPAC1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine
SMILESC=C/C(=C\C=C/CC(CN1CCNC(CC)C1)C1(C)CCCCCC1)CC(C)(C)F
InChIInChI=1S/C27H47FN2/c1-6-23(20-26(3,4)28)14-10-11-15-24(27(5)16-12-8-9-13-17-27)21-30-19-18-29-25(7-2)22-30/h6,10-11,14,24-25,29H,1,7-9,12-13,15-22H2,2-5H3/b11-10-,23-14+
InChIKeyWNKOFEIYPAQBAC-BFSIDHLHSA-N
MW418.69 g/mol
LogP6.84
Rot. Bonds10

About 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine

1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine (PubChem CID 143036842) has the molecular formula C27H47FN2 and a molecular weight of 418.69 g/mol. Its IUPAC name is 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine.

Molecular Properties

Compound Name1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine
PubChem CID143036842
Molecular FormulaC27H47FN2
Molecular Weight418.69 g/mol
Exact Mass418.37
IUPAC Name1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine
SMILESC=C/C(=C\C=C/CC(CN1CCNC(CC)C1)C1(C)CCCCCC1)CC(C)(C)F
InChIInChI=1S/C27H47FN2/c1-6-23(20-26(3,4)28)14-10-11-15-24(27(5)16-12-8-9-13-17-27)21-30-19-18-29-25(7-2)22-30/h6,10-11,14,24-25,29H,1,7-9,12-13,15-22H2,2-5H3/b11-10-,23-14+
InChIKeyWNKOFEIYPAQBAC-BFSIDHLHSA-N
XLogP6.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine?
The IUPAC name of 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine (CID 143036842) is 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine.
What is the SMILES notation for 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine?
The canonical SMILES for 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine is C=C/C(=C\C=C/CC(CN1CCNC(CC)C1)C1(C)CCCCCC1)CC(C)(C)F.
What is the InChIKey of 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine?
The InChIKey is WNKOFEIYPAQBAC-BFSIDHLHSA-N. The full InChI is InChI=1S/C27H47FN2/c1-6-23(20-26(3,4)28)14-10-11-15-24(27(5)16-12-8-9-13-17-27)21-30-19-18-29-25(7-2)22-30/h6,10-11,14,24-25,29H,1,7-9,12-13,15-22H2,2-5H3/b11-10-,23-14+.
What are the key properties of 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine?
1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine has a molecular weight of 418.69 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,6Z)-7-ethenyl-9-fluoro-9-methyl-2-(1-methylcycloheptyl)deca-4,6-dienyl]-3-ethylpiperazine is sourced from PubChem (CID 143036842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).