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

C30H37FN4O2 — CID 159806612

IUPAC1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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(C)(F)CC3)nc(-c3cccc4cc(C5CCOCC5)ncc34)c2C1
InChIInChI=1S/C30H37FN4O2/c1-3-27(36)34-13-14-35-26(19-34)28(33-29(35)21-7-11-30(2,31)12-8-21)23-6-4-5-22-17-25(32-18-24(22)23)20-9-15-37-16-10-20/h4-6,17-18,20-21H,3,7-16,19H2,1-2H3
InChIKeySDLAAGSAVTZTFB-UHFFFAOYSA-N
MW504.65 g/mol
LogP6.13
Rot. Bonds4

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

1-[3-(4-fluoro-4-methylcyclohexyl)-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 159806612) has the molecular formula C30H37FN4O2 and a molecular weight of 504.65 g/mol. Its IUPAC name is 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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-fluoro-4-methylcyclohexyl)-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID159806612
Molecular FormulaC30H37FN4O2
Molecular Weight504.65 g/mol
Exact Mass504.29
IUPAC Name1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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(C)(F)CC3)nc(-c3cccc4cc(C5CCOCC5)ncc34)c2C1
InChIInChI=1S/C30H37FN4O2/c1-3-27(36)34-13-14-35-26(19-34)28(33-29(35)21-7-11-30(2,31)12-8-21)23-6-4-5-22-17-25(32-18-24(22)23)20-9-15-37-16-10-20/h4-6,17-18,20-21H,3,7-16,19H2,1-2H3
InChIKeySDLAAGSAVTZTFB-UHFFFAOYSA-N
XLogP6.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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

US10899769, Example 37a
CID 139571043
[(4S,4aS,8aR)-2-[(2S)-2-methyl-3-(2-methylimidazo[1,2-a]pyridin-6-yl)propyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl]-[4-(3,4-difluorophenyl)piperazin-1-yl]methanone
CID 46880590
[4-(3-Isoquinolin-6-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-morpholin-4-ylmethanone
CID 164621069
9-(6-fluoro-3-pyridinyl)-2-(4-methylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 73335644
9-(6-fluoro-3-pyridinyl)-2-[4-(2-methoxyethyl)imidazol-1-yl]-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 89980257
1,3-Dimethyl-5-[6-(oxan-4-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]pyridin-2-one
CID 117891941
1,3-dimethyl-5-[6-(oxan-4-yl)-1-[(1S)-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridin-2-one
CID 117891986
1,3-dimethyl-5-[6-(oxan-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]imidazo[4,5-c]pyridin-2-yl]pyridin-2-one
CID 117891994
1,3-dimethyl-5-[6-(oxan-4-yl)-1-[(1R)-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridin-2-one
CID 117892004
5-[3-Benzyl-6-(oxan-4-yl)imidazo[4,5-b]pyridin-2-yl]-1,3-dimethylpyridin-2-one
CID 117892020
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396271
4-fluoro-1-(2-methylpropyl)-N-[6-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-3-yl)isoquinolin-3-yl]piperidine-4-carboxamide
CID 132056207

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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-fluoro-4-methylcyclohexyl)-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 159806612) is 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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-fluoro-4-methylcyclohexyl)-1-[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-fluoro-4-methylcyclohexyl)-1-[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(C)(F)CC3)nc(-c3cccc4cc(C5CCOCC5)ncc34)c2C1.
What is the InChIKey of 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is SDLAAGSAVTZTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2/c1-3-27(36)34-13-14-35-26(19-34)28(33-29(35)21-7-11-30(2,31)12-8-21)23-6-4-5-22-17-25(32-18-24(22)23)20-9-15-37-16-10-20/h4-6,17-18,20-21H,3,7-16,19H2,1-2H3.
What are the key properties of 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[3-(oxan-4-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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 504.65 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluoro-4-methylcyclohexyl)-1-[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 159806612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).