2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid

C30H28FN3O2 — CID 67809419

IUPAC2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid
SMILESCCC(C(=O)O)=C1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2C=Cc2ccc(F)cc21
InChIInChI=1S/C30H28FN3O2/c1-5-23(30(35)36)27-24-12-7-19(14-21(24)9-8-20-10-11-22(31)15-25(20)27)16-34-26(6-2)33-28-17(3)13-18(4)32-29(28)34/h7-15H,5-6,16H2,1-4H3,(H,35,36)
InChIKeyDAHNWUIQHJCASJ-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.58
Rot. Bonds5

About 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid

2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid (PubChem CID 67809419) has the molecular formula C30H28FN3O2 and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid.

Molecular Properties

Compound Name2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid
PubChem CID67809419
Molecular FormulaC30H28FN3O2
Molecular Weight481.57 g/mol
Exact Mass481.22
IUPAC Name2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid
SMILESCCC(C(=O)O)=C1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2C=Cc2ccc(F)cc21
InChIInChI=1S/C30H28FN3O2/c1-5-23(30(35)36)27-24-12-7-19(14-21(24)9-8-20-10-11-22(31)15-25(20)27)16-34-26(6-2)33-28-17(3)13-18(4)32-29(28)34/h7-15H,5-6,16H2,1-4H3,(H,35,36)
InChIKeyDAHNWUIQHJCASJ-UHFFFAOYSA-N
XLogP6.58
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid?
The IUPAC name of 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid (CID 67809419) is 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid.
What is the SMILES notation for 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid?
The canonical SMILES for 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid is CCC(C(=O)O)=C1c2ccc(Cn3c(CC)nc4c(C)cc(C)nc43)cc2C=Cc2ccc(F)cc21.
What is the InChIKey of 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid?
The InChIKey is DAHNWUIQHJCASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O2/c1-5-23(30(35)36)27-24-12-7-19(14-21(24)9-8-20-10-11-22(31)15-25(20)27)16-34-26(6-2)33-28-17(3)13-18(4)32-29(28)34/h7-15H,5-6,16H2,1-4H3,(H,35,36).
What are the key properties of 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid?
2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid has a molecular weight of 481.57 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenylidene]butanoic acid is sourced from PubChem (CID 67809419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).