N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

C24H20FN3OS — CID 89278784

IUPACN-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESC=C(Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2)c1c(C)cccc1F
InChIInChI=1S/C24H20FN3OS/c1-14-6-3-10-19(25)22(14)15(2)27-24-28-20-11-5-7-16-17(21-12-26-13-29-21)8-4-9-18(16)23(20)30-24/h3-4,6,8-10,12-13H,2,5,7,11H2,1H3,(H,27,28)
InChIKeyDUGQBJUGAJTMBW-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.48
Rot. Bonds4

About N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine

N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (PubChem CID 89278784) has the molecular formula C24H20FN3OS and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.

Molecular Properties

Compound NameN-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
PubChem CID89278784
Molecular FormulaC24H20FN3OS
Molecular Weight417.51 g/mol
Exact Mass417.13
IUPAC NameN-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
SMILESC=C(Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2)c1c(C)cccc1F
InChIInChI=1S/C24H20FN3OS/c1-14-6-3-10-19(25)22(14)15(2)27-24-28-20-11-5-7-16-17(21-12-26-13-29-21)8-4-9-18(16)23(20)30-24/h3-4,6,8-10,12-13H,2,5,7,11H2,1H3,(H,27,28)
InChIKeyDUGQBJUGAJTMBW-UHFFFAOYSA-N
XLogP6.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The IUPAC name of N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine (CID 89278784) is N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine.
What is the SMILES notation for N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The canonical SMILES for N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is C=C(Nc1nc2c(s1)-c1cccc(-c3cnco3)c1CCC2)c1c(C)cccc1F.
What is the InChIKey of N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
The InChIKey is DUGQBJUGAJTMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS/c1-14-6-3-10-19(25)22(14)15(2)27-24-28-20-11-5-7-16-17(21-12-26-13-29-21)8-4-9-18(16)23(20)30-24/h3-4,6,8-10,12-13H,2,5,7,11H2,1H3,(H,27,28).
What are the key properties of N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine?
N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine has a molecular weight of 417.51 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluoro-6-methylphenyl)ethenyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine is sourced from PubChem (CID 89278784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).