4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

C29H27FN6O3 — CID 118647345

IUPAC4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cc4oc(=O)n(C)c4cc3F)n3cncc23)C1
InChIInChI=1S/C29H27FN6O3/c1-3-35-10-4-5-19(15-35)16-38-28-24-14-32-17-36(24)27(26(33-28)20-8-6-18(13-31)7-9-20)21-11-25-23(12-22(21)30)34(2)29(37)39-25/h6-9,11-12,14,17,19H,3-5,10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyOGYCNPCEYXMBDK-LJQANCHMSA-N
MW526.57 g/mol
LogP4.63
Rot. Bonds6

About 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile

4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 118647345) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID118647345
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESCCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cc4oc(=O)n(C)c4cc3F)n3cncc23)C1
InChIInChI=1S/C29H27FN6O3/c1-3-35-10-4-5-19(15-35)16-38-28-24-14-32-17-36(24)27(26(33-28)20-8-6-18(13-31)7-9-20)21-11-25-23(12-22(21)30)34(2)29(37)39-25/h6-9,11-12,14,17,19H,3-5,10,15-16H2,1-2H3/t19-/m1/s1
InChIKeyOGYCNPCEYXMBDK-LJQANCHMSA-N
XLogP4.63
TPSA101.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile with MolForge

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Related Compounds

methyl N-[[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-fluorophenyl]methyl]carbamate
CID 154404372
1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid
CID 118647559
4-[8-[(1-ethylpiperidin-3-yl)methoxy]-5-(1-methyl-2-oxo-3H-indol-5-yl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647477
4-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)-8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647354
[2-fluoro-4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-6-methylphenyl]methanol
CID 134822703
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647536
4-[5-(5-fluoro-6-morpholin-4-yl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647497
4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647388
4-[5-(5,6-dimethyl-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647481
4-[5-(5-amino-6-methoxy-3-pyridinyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647425
4-[5-(4-methyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647429
methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate
CID 147272436

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile (CID 118647345) is 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is CCN1CCC[C@@H](COc2nc(-c3ccc(C#N)cc3)c(-c3cc4oc(=O)n(C)c4cc3F)n3cncc23)C1.
What is the InChIKey of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is OGYCNPCEYXMBDK-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27FN6O3/c1-3-35-10-4-5-19(15-35)16-38-28-24-14-32-17-36(24)27(26(33-28)20-8-6-18(13-31)7-9-20)21-11-25-23(12-22(21)30)34(2)29(37)39-25/h6-9,11-12,14,17,19H,3-5,10,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile?
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 526.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-(5-fluoro-3-methyl-2-oxo-1,3-benzoxazol-6-yl)imidazo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 118647345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).