1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C27H25N5O3 — CID 146177236

IUPAC1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C27H25N5O3/c1-2-22(33)32-19-12-13-27(32,17-34-16-19)26-30-23(24-25(28)29-14-15-31(24)26)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-11,14-15,19H,1,12-13,16-17H2,(H2,28,29)
InChIKeyXAYIGQDHBRUZKA-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.17
Rot. Bonds5

About 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 146177236) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID146177236
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C27H25N5O3/c1-2-22(33)32-19-12-13-27(32,17-34-16-19)26-30-23(24-25(28)29-14-15-31(24)26)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-11,14-15,19H,1,12-13,16-17H2,(H2,28,29)
InChIKeyXAYIGQDHBRUZKA-UHFFFAOYSA-N
XLogP4.17
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 146177236) is 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is XAYIGQDHBRUZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-2-22(33)32-19-12-13-27(32,17-34-16-19)26-30-23(24-25(28)29-14-15-31(24)26)18-8-10-21(11-9-18)35-20-6-4-3-5-7-20/h2-11,14-15,19H,1,12-13,16-17H2,(H2,28,29).
What are the key properties of 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 467.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 146177236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).