(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one

C17H15ClN2O — CID 51966235

IUPAC(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one
SMILESO=C1N[C@H](c2ccccc2Cl)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C17H15ClN2O/c18-14-8-4-3-7-13(14)16-19-17(21)15-9-11-5-1-2-6-12(11)10-20(15)16/h1-8,15-16H,9-10H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyDYHYIMRTJLVAFH-HOTGVXAUSA-N
MW298.77 g/mol
LogP2.90
Rot. Bonds1

About (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one

(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one (PubChem CID 51966235) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one
PubChem CID51966235
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one
SMILESO=C1N[C@H](c2ccccc2Cl)N2Cc3ccccc3C[C@@H]12
InChIInChI=1S/C17H15ClN2O/c18-14-8-4-3-7-13(14)16-19-17(21)15-9-11-5-1-2-6-12(11)10-20(15)16/h1-8,15-16H,9-10H2,(H,19,21)/t15-,16-/m0/s1
InChIKeyDYHYIMRTJLVAFH-HOTGVXAUSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 11781738
3-hydroxy-2-methyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 20653580
(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 905966
(1R)-1-(2-chlorophenyl)-2,4-dihydro-1H-isoquinolin-3-one
CID 737010
3-(2-sulfanyl-2,4-dihydro-1H-quinazolin-3-yl)pyrrolidine-2,5-dione
CID 87238011
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
(1S,11S)-5,15-dichloro-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-4(9),5,7,14(19),15,17-hexaene-2,12-dione
CID 15625435
(3S,10aR)-3-(4-chlorophenyl)-1,2,3,5,10,10a-hexahydroimidazo[1,5-b]isoquinoline
CID 10902160
2-benzyl-3-phenyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 4640936
4-amino-5-(2-chlorophenyl)pyrrolidin-2-one
CID 82284114
2-(2-chlorophenyl)-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-1,3-dione
CID 22417598
(10aR)-2-(4-chlorophenyl)-3-sulfanylidene-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-1-one
CID 40555366

Frequently Asked Questions

What is the IUPAC name of (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one (CID 51966235) is (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one is O=C1N[C@H](c2ccccc2Cl)N2Cc3ccccc3C[C@@H]12.
What is the InChIKey of (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one?
The InChIKey is DYHYIMRTJLVAFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-14-8-4-3-7-13(14)16-19-17(21)15-9-11-5-1-2-6-12(11)10-20(15)16/h1-8,15-16H,9-10H2,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one?
(3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one has a molecular weight of 298.77 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10aS)-3-(2-chlorophenyl)-3,5,10,10a-tetrahydro-2H-imidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 51966235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).