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

C28H33F2N5O2 — CID 159391678

IUPAC1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4cc(N5CCOCC5)ncc34)c2C1
InChIInChI=1S/C28H33F2N5O2/c1-2-25(36)34-10-11-35-23(18-34)26(32-27(35)19-6-8-28(29,30)9-7-19)21-5-3-4-20-16-24(31-17-22(20)21)33-12-14-37-15-13-33/h3-5,16-17,19H,2,6-15,18H2,1H3
InChIKeyLMEQHWQALOSXIT-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.98
Rot. Bonds4

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

1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (PubChem CID 159391678) has the molecular formula C28H33F2N5O2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-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-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
PubChem CID159391678
Molecular FormulaC28H33F2N5O2
Molecular Weight509.60 g/mol
Exact Mass509.26
IUPAC Name1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one
SMILESCCC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3cccc4cc(N5CCOCC5)ncc34)c2C1
InChIInChI=1S/C28H33F2N5O2/c1-2-25(36)34-10-11-35-23(18-34)26(32-27(35)19-6-8-28(29,30)9-7-19)21-5-3-4-20-16-24(31-17-22(20)21)33-12-14-37-15-13-33/h3-5,16-17,19H,2,6-15,18H2,1H3
InChIKeyLMEQHWQALOSXIT-UHFFFAOYSA-N
XLogP4.98
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]methyl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridine
CID 9828521
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]morpholine
CID 11454703
N-methyl-N-[(5-morpholinoimidazo[1,2-a]pyridin-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 45487054
4-[2-Methyl-3-(6-propan-2-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 67413428
4-[2-Methyl-3-[6-(2-methylpropyl)-3-pyridinyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 67415193
4-[5-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]pyrimidin-2-yl]morpholine
CID 168283226
3-(difluoromethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl]benzamide
CID 90463408
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609739
2-(difluoromethyl)-N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]pyridine-4-carboxamide
CID 117609923
N-[4-methyl-3-(8-morpholin-4-ylimidazo[1,2-a]pyridin-6-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 117609926
[(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
1-(2-(3-(morpholinomethyl)phenyl)-4-(3-(trifluoromethyl)phenyl)-1H-imidazol-1-yl)ethanone
CID 53323994

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-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-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one (CID 159391678) is 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-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-(3-morpholin-4-ylisoquinolin-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-(3-morpholin-4-ylisoquinolin-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(-c3cccc4cc(N5CCOCC5)ncc34)c2C1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
The InChIKey is LMEQHWQALOSXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2/c1-2-25(36)34-10-11-35-23(18-34)26(32-27(35)19-6-8-28(29,30)9-7-19)21-5-3-4-20-16-24(31-17-22(20)21)33-12-14-37-15-13-33/h3-5,16-17,19H,2,6-15,18H2,1H3.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one?
1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one has a molecular weight of 509.60 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)-1-(3-morpholin-4-ylisoquinolin-8-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 159391678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).