3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine

C28H40F2N2 — CID 123469201

IUPAC3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine
SMILESC=CC(CC(F)(C=C)CC(=C)C1CCCC(N)C1)/C(C)=C1\C=NCC2CC=CC(F)CC12
InChIInChI=1S/C28H40F2N2/c1-5-21(16-28(30,6-2)15-19(3)22-9-8-12-25(31)13-22)20(4)27-18-32-17-23-10-7-11-24(29)14-26(23)27/h5-7,11,18,21-26H,1-3,8-10,12-17,31H2,4H3/b27-20+
InChIKeyVMARMHJDQSSJJR-NHFJDJAPSA-N
MW442.64 g/mol
LogP6.86
Rot. Bonds8

About 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine

3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine (PubChem CID 123469201) has the molecular formula C28H40F2N2 and a molecular weight of 442.64 g/mol. Its IUPAC name is 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine
PubChem CID123469201
Molecular FormulaC28H40F2N2
Molecular Weight442.64 g/mol
Exact Mass442.32
IUPAC Name3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine
SMILESC=CC(CC(F)(C=C)CC(=C)C1CCCC(N)C1)/C(C)=C1\C=NCC2CC=CC(F)CC12
InChIInChI=1S/C28H40F2N2/c1-5-21(16-28(30,6-2)15-19(3)22-9-8-12-25(31)13-22)20(4)27-18-32-17-23-10-7-11-24(29)14-26(23)27/h5-7,11,18,21-26H,1-3,8-10,12-17,31H2,4H3/b27-20+
InChIKeyVMARMHJDQSSJJR-NHFJDJAPSA-N
XLogP6.86
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine?
The IUPAC name of 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine (CID 123469201) is 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine.
What is the SMILES notation for 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine?
The canonical SMILES for 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine is C=CC(CC(F)(C=C)CC(=C)C1CCCC(N)C1)/C(C)=C1\C=NCC2CC=CC(F)CC12.
What is the InChIKey of 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine?
The InChIKey is VMARMHJDQSSJJR-NHFJDJAPSA-N. The full InChI is InChI=1S/C28H40F2N2/c1-5-21(16-28(30,6-2)15-19(3)22-9-8-12-25(31)13-22)20(4)27-18-32-17-23-10-7-11-24(29)14-26(23)27/h5-7,11,18,21-26H,1-3,8-10,12-17,31H2,4H3/b27-20+.
What are the key properties of 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine?
3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine has a molecular weight of 442.64 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethenyl-4-fluoro-6-[(1Z)-1-(6-fluoro-1,4a,5,6,9,9a-hexahydrocyclohepta[c]pyridin-4-ylidene)ethyl]octa-1,7-dien-2-yl]cyclohexan-1-amine is sourced from PubChem (CID 123469201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).