(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one

C25H29FN4O3 — CID 154605158

IUPAC(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one
SMILESCCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1
InChIInChI=1S/C25H29FN4O3/c1-4-18-8-23(31)21(26)10-20(18)19-9-24(22-11-27-16-30(22)14-19)33-15-17-12-29(13-17)25(32)6-5-7-28(2)3/h5-6,8-11,14,16-17,31H,4,7,12-13,15H2,1-3H3/b6-5+
InChIKeyZBRPMYQBIFVPLF-AATRIKPKSA-N
MW452.53 g/mol
LogP3.36
Rot. Bonds8

About (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one (PubChem CID 154605158) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one
PubChem CID154605158
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one
SMILESCCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1
InChIInChI=1S/C25H29FN4O3/c1-4-18-8-23(31)21(26)10-20(18)19-9-24(22-11-27-16-30(22)14-19)33-15-17-12-29(13-17)25(32)6-5-7-28(2)3/h5-6,8-11,14,16-17,31H,4,7,12-13,15H2,1-3H3/b6-5+
InChIKeyZBRPMYQBIFVPLF-AATRIKPKSA-N
XLogP3.36
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one (CID 154605158) is (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one is CCc1cc(O)c(F)cc1-c1cc(OCC2CN(C(=O)/C=C/CN(C)C)C2)c2cncn2c1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one?
The InChIKey is ZBRPMYQBIFVPLF-AATRIKPKSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-4-18-8-23(31)21(26)10-20(18)19-9-24(22-11-27-16-30(22)14-19)33-15-17-12-29(13-17)25(32)6-5-7-28(2)3/h5-6,8-11,14,16-17,31H,4,7,12-13,15H2,1-3H3/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one has a molecular weight of 452.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 154605158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).