4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid

C20H20FN3O4 — CID 149357737

IUPAC4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc(F)cc(N2C[C@@H]3CNCCN3C2=O)c1
InChIInChI=1S/C20H20FN3O4/c1-12-6-13(19(25)26)2-3-18(12)28-17-8-14(21)7-15(9-17)24-11-16-10-22-4-5-23(16)20(24)27/h2-3,6-9,16,22H,4-5,10-11H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYHHFVLMBYKKWIV-INIZCTEOSA-N
MW385.40 g/mol
LogP2.84
Rot. Bonds4

About 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid

4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid (PubChem CID 149357737) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid
PubChem CID149357737
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1cc(F)cc(N2C[C@@H]3CNCCN3C2=O)c1
InChIInChI=1S/C20H20FN3O4/c1-12-6-13(19(25)26)2-3-18(12)28-17-8-14(21)7-15(9-17)24-11-16-10-22-4-5-23(16)20(24)27/h2-3,6-9,16,22H,4-5,10-11H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYHHFVLMBYKKWIV-INIZCTEOSA-N
XLogP2.84
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 137385803
2-(3-fluoro-5-hydroxyphenyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137385829
2-[4-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)phenyl]acetic acid
CID 155089818
2-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]acetic acid
CID 154967241
1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclohexane-1-carboxylic acid
CID 137385806
3-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)benzonitrile
CID 68711694
6-propan-2-yl-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline-8-carboxylic acid
CID 84642188
3-methyl-4-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792565
1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile
CID 137385727
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
3-methyl-4-[(2-oxo-1H-pyrazin-3-yl)oxy]benzoic acid
CID 107672841
2-[4-chloro-2-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 172597247

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid (CID 149357737) is 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1cc(F)cc(N2C[C@@H]3CNCCN3C2=O)c1.
What is the InChIKey of 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid?
The InChIKey is YHHFVLMBYKKWIV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-12-6-13(19(25)26)2-3-18(12)28-17-8-14(21)7-15(9-17)24-11-16-10-22-4-5-23(16)20(24)27/h2-3,6-9,16,22H,4-5,10-11H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid?
4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid has a molecular weight of 385.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-5-fluorophenoxy]-3-methylbenzoic acid is sourced from PubChem (CID 149357737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).