4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine

C25H33FN3O+ — CID 123400474

IUPAC4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine
SMILESC=CCC1(F)CCC(CC2C=Cc3c(cc(-c4c(N)noc4C)c[n+]3C)CC2)CC1
InChIInChI=1S/C25H33FN3O/c1-4-11-25(26)12-9-19(10-13-25)14-18-5-7-20-15-21(16-29(3)22(20)8-6-18)23-17(2)30-28-24(23)27/h4,6,8,15-16,18-19H,1,5,7,9-14H2,2-3H3,(H2,27,28)/q+1
InChIKeyCWSNBLMEBWNXHY-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.50
Rot. Bonds5

About 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine

4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine (PubChem CID 123400474) has the molecular formula C25H33FN3O+ and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine
PubChem CID123400474
Molecular FormulaC25H33FN3O+
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine
SMILESC=CCC1(F)CCC(CC2C=Cc3c(cc(-c4c(N)noc4C)c[n+]3C)CC2)CC1
InChIInChI=1S/C25H33FN3O/c1-4-11-25(26)12-9-19(10-13-25)14-18-5-7-20-15-21(16-29(3)22(20)8-6-18)23-17(2)30-28-24(23)27/h4,6,8,15-16,18-19H,1,5,7,9-14H2,2-3H3,(H2,27,28)/q+1
InChIKeyCWSNBLMEBWNXHY-UHFFFAOYSA-N
XLogP5.50
TPSA55.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine?
The IUPAC name of 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine (CID 123400474) is 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine.
What is the SMILES notation for 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine?
The canonical SMILES for 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine is C=CCC1(F)CCC(CC2C=Cc3c(cc(-c4c(N)noc4C)c[n+]3C)CC2)CC1.
What is the InChIKey of 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine?
The InChIKey is CWSNBLMEBWNXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN3O/c1-4-11-25(26)12-9-19(10-13-25)14-18-5-7-20-15-21(16-29(3)22(20)8-6-18)23-17(2)30-28-24(23)27/h4,6,8,15-16,18-19H,1,5,7,9-14H2,2-3H3,(H2,27,28)/q+1.
What are the key properties of 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine?
4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine has a molecular weight of 410.56 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-fluoro-4-prop-2-enylcyclohexyl)methyl]-1-methyl-6,7-dihydro-5H-cyclohepta[b]pyridin-1-ium-3-yl]-5-methyl-1,2-oxazol-3-amine is sourced from PubChem (CID 123400474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).