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

C28H25N5O3 — CID 146177154

IUPAC1-[1-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H25N5O3/c1-2-6-23(34)33-20-13-14-28(33,18-35-17-20)27-31-24(25-26(29)30-15-16-32(25)27)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21/h3-5,7-12,15-16,20H,13-14,17-18H2,1H3,(H2,29,30)
InChIKeyHIEPEUNFORVVOU-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.01
Rot. Bonds4

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]but-2-yn-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]but-2-yn-1-one (PubChem CID 146177154) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 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]but-2-yn-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]but-2-yn-1-one
PubChem CID146177154
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
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]but-2-yn-1-one
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H25N5O3/c1-2-6-23(34)33-20-13-14-28(33,18-35-17-20)27-31-24(25-26(29)30-15-16-32(25)27)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21/h3-5,7-12,15-16,20H,13-14,17-18H2,1H3,(H2,29,30)
InChIKeyHIEPEUNFORVVOU-UHFFFAOYSA-N
XLogP4.01
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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]but-2-yn-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]but-2-yn-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]but-2-yn-1-one (CID 146177154) 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]but-2-yn-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]but-2-yn-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]but-2-yn-1-one is CC#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]but-2-yn-1-one?
The InChIKey is HIEPEUNFORVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-2-6-23(34)33-20-13-14-28(33,18-35-17-20)27-31-24(25-26(29)30-15-16-32(25)27)19-9-11-22(12-10-19)36-21-7-4-3-5-8-21/h3-5,7-12,15-16,20H,13-14,17-18H2,1H3,(H2,29,30).
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]but-2-yn-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]but-2-yn-1-one has a molecular weight of 479.54 g/mol, XLogP of 4.01, 4 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]but-2-yn-1-one is sourced from PubChem (CID 146177154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).