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

C29H33F3N4O2 — CID 159410206

IUPAC1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(F)ccc4cc(C5CCOCC5)ncc34)c2C1
InChIInChI=1S/C29H33F3N4O2/c1-2-25(37)35-11-12-36-24(17-35)27(34-28(36)19-5-9-29(31,32)10-6-19)26-21-16-33-23(18-7-13-38-14-8-18)15-20(21)3-4-22(26)30/h3-4,15-16,18-19H,2,5-14,17H2,1H3
InChIKeyLOMDEVDCDALGBQ-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.18
Rot. Bonds4

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

1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 159410206) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID159410206
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC Name1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(F)ccc4cc(C5CCOCC5)ncc34)c2C1
InChIInChI=1S/C29H33F3N4O2/c1-2-25(37)35-11-12-36-24(17-35)27(34-28(36)19-5-9-29(31,32)10-6-19)26-21-16-33-23(18-7-13-38-14-8-18)15-20(21)3-4-22(26)30/h3-4,15-16,18-19H,2,5-14,17H2,1H3
InChIKeyLOMDEVDCDALGBQ-UHFFFAOYSA-N
XLogP6.18
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one with MolForge

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Related Compounds

3-cyclopropyl-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 139530320
(5R)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139571039
3-cyclopropyl-N-methyl-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 139530483
1-[3-(1,3-dimethylpyrazol-4-yl)-7-fluoroisoquinolin-8-yl]-5,7-dimethyl-3-(oxan-4-yl)-5,8-dihydroimidazo[1,5-a]pyrazin-6-one
CID 139558391
1-[3-(1,1-dioxothian-4-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
CID 157123693
4-[2-[5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171808905
1-[1-[3-(4-hydroxyphenyl)isoquinolin-8-yl]-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;3-[3-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809696
3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171809676
1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 139530508
1-[4-[5-[4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-2-pyridinyl]-1,2,4-oxadiazol-3-yl]piperidin-1-yl]propan-1-one
CID 160843869
1-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 46096475
tert-butyl 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 139543388

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 159410206) is 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-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-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is CCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(F)ccc4cc(C5CCOCC5)ncc34)c2C1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is LOMDEVDCDALGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-2-25(37)35-11-12-36-24(17-35)27(34-28(36)19-5-9-29(31,32)10-6-19)26-21-16-33-23(18-7-13-38-14-8-18)15-20(21)3-4-22(26)30/h3-4,15-16,18-19H,2,5-14,17H2,1H3.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 526.60 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)-1-[7-fluoro-3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 159410206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).