3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

C18H14F3N3O4S — CID 135900351

IUPAC3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESO=Nc1c(O)[nH]c2c3c(c(-c4ccccc4)cc12)CCN(S(=O)(=O)C(F)(F)F)C3
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)29(27,28)24-7-6-11-12(10-4-2-1-3-5-10)8-13-15(14(11)9-24)22-17(25)16(13)23-26/h1-5,8,22,25H,6-7,9H2
InChIKeyOMUHETXARQXBSM-UHFFFAOYSA-N
MW425.39 g/mol
LogP4.15
Rot. Bonds3

About 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (PubChem CID 135900351) has the molecular formula C18H14F3N3O4S and a molecular weight of 425.39 g/mol. Its IUPAC name is 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.

Molecular Properties

Compound Name3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
PubChem CID135900351
Molecular FormulaC18H14F3N3O4S
Molecular Weight425.39 g/mol
Exact Mass425.07
IUPAC Name3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESO=Nc1c(O)[nH]c2c3c(c(-c4ccccc4)cc12)CCN(S(=O)(=O)C(F)(F)F)C3
InChIInChI=1S/C18H14F3N3O4S/c19-18(20,21)29(27,28)24-7-6-11-12(10-4-2-1-3-5-10)8-13-15(14(11)9-24)22-17(25)16(13)23-26/h1-5,8,22,25H,6-7,9H2
InChIKeyOMUHETXARQXBSM-UHFFFAOYSA-N
XLogP4.15
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The IUPAC name of 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (CID 135900351) is 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.
What is the SMILES notation for 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The canonical SMILES for 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is O=Nc1c(O)[nH]c2c3c(c(-c4ccccc4)cc12)CCN(S(=O)(=O)C(F)(F)F)C3.
What is the InChIKey of 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The InChIKey is OMUHETXARQXBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4S/c19-18(20,21)29(27,28)24-7-6-11-12(10-4-2-1-3-5-10)8-13-15(14(11)9-24)22-17(25)16(13)23-26/h1-5,8,22,25H,6-7,9H2.
What are the key properties of 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol has a molecular weight of 425.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitroso-5-phenyl-8-(trifluoromethylsulfonyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is sourced from PubChem (CID 135900351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).