1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

C15H20F2IN3O — CID 159284522

IUPAC1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(I)c2C1
InChIInChI=1S/C15H20F2IN3O/c1-2-12(22)20-7-8-21-11(9-20)13(18)19-14(21)10-3-5-15(16,17)6-4-10/h10H,2-9H2,1H3
InChIKeyBHGRSGUDKOISHB-UHFFFAOYSA-N
MW423.25 g/mol
LogP3.53
Rot. Bonds2

About 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one

1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 159284522) has the molecular formula C15H20F2IN3O and a molecular weight of 423.25 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID159284522
Molecular FormulaC15H20F2IN3O
Molecular Weight423.25 g/mol
Exact Mass423.06
IUPAC Name1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(I)c2C1
InChIInChI=1S/C15H20F2IN3O/c1-2-12(22)20-7-8-21-11(9-20)13(18)19-14(21)10-3-5-15(16,17)6-4-10/h10H,2-9H2,1H3
InChIKeyBHGRSGUDKOISHB-UHFFFAOYSA-N
XLogP3.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 159284522) is 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(I)c2C1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is BHGRSGUDKOISHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2IN3O/c1-2-12(22)20-7-8-21-11(9-20)13(18)19-14(21)10-3-5-15(16,17)6-4-10/h10H,2-9H2,1H3.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 423.25 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)-1-iodo-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 159284522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).