1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one

C21H16ClF2N3O2 — CID 156514382

IUPAC1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(cnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1
InChIInChI=1S/C21H16ClF2N3O2/c1-2-18(29)26-6-7-27-13(11-26)10-25-21(27)12-8-14(22)19(16(24)9-12)20-15(23)4-3-5-17(20)28/h2-5,8-10,28H,1,6-7,11H2
InChIKeyLGWLTIKZFNYVNB-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.38
Rot. Bonds3

About 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one

1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 156514382) has the molecular formula C21H16ClF2N3O2 and a molecular weight of 415.83 g/mol. Its IUPAC name is 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID156514382
Molecular FormulaC21H16ClF2N3O2
Molecular Weight415.83 g/mol
Exact Mass415.09
IUPAC Name1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2c(cnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1
InChIInChI=1S/C21H16ClF2N3O2/c1-2-18(29)26-6-7-27-13(11-26)10-25-21(27)12-8-14(22)19(16(24)9-12)20-15(23)4-3-5-17(20)28/h2-5,8-10,28H,1,6-7,11H2
InChIKeyLGWLTIKZFNYVNB-UHFFFAOYSA-N
XLogP4.38
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one (CID 156514382) is 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2c(cnc2-c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2)C1.
What is the InChIKey of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is LGWLTIKZFNYVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2/c1-2-18(29)26-6-7-27-13(11-26)10-25-21(27)12-8-14(22)19(16(24)9-12)20-15(23)4-3-5-17(20)28/h2-5,8-10,28H,1,6-7,11H2.
What are the key properties of 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 415.83 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-5-fluoro-4-(2-fluoro-6-hydroxyphenyl)phenyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 156514382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).