(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C14H18ClN3O — CID 99639144

IUPAC(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(Cl)ccc1CN1CCN2C(=O)NC[C@H]2C1
InChIInChI=1S/C14H18ClN3O/c1-10-6-12(15)3-2-11(10)8-17-4-5-18-13(9-17)7-16-14(18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,19)/t13-/m0/s1
InChIKeyWLNMXNCDKWDIHJ-ZDUSSCGKSA-N
MW279.77 g/mol
LogP1.86
Rot. Bonds2

About (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 99639144) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID99639144
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCc1cc(Cl)ccc1CN1CCN2C(=O)NC[C@H]2C1
InChIInChI=1S/C14H18ClN3O/c1-10-6-12(15)3-2-11(10)8-17-4-5-18-13(9-17)7-16-14(18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,19)/t13-/m0/s1
InChIKeyWLNMXNCDKWDIHJ-ZDUSSCGKSA-N
XLogP1.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 99639144) is (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Cc1cc(Cl)ccc1CN1CCN2C(=O)NC[C@H]2C1.
What is the InChIKey of (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is WLNMXNCDKWDIHJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-10-6-12(15)3-2-11(10)8-17-4-5-18-13(9-17)7-16-14(18)19/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,19)/t13-/m0/s1.
What are the key properties of (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 279.77 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(4-chloro-2-methylphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 99639144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).