5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline

C16H17F2N3O3S — CID 176668007

IUPAC5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline
SMILESO=S(=O)(c1cccc2c(OC(F)F)nccc12)N1CCC2CNCC21
InChIInChI=1S/C16H17F2N3O3S/c17-16(18)24-15-12-2-1-3-14(11(12)4-6-20-15)25(22,23)21-7-5-10-8-19-9-13(10)21/h1-4,6,10,13,16,19H,5,7-9H2
InChIKeyHUVMKWNFRSWLGM-UHFFFAOYSA-N
MW369.39 g/mol
LogP1.82
Rot. Bonds4

About 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline

5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline (PubChem CID 176668007) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline
PubChem CID176668007
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline
SMILESO=S(=O)(c1cccc2c(OC(F)F)nccc12)N1CCC2CNCC21
InChIInChI=1S/C16H17F2N3O3S/c17-16(18)24-15-12-2-1-3-14(11(12)4-6-20-15)25(22,23)21-7-5-10-8-19-9-13(10)21/h1-4,6,10,13,16,19H,5,7-9H2
InChIKeyHUVMKWNFRSWLGM-UHFFFAOYSA-N
XLogP1.82
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline (CID 176668007) is 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline is O=S(=O)(c1cccc2c(OC(F)F)nccc12)N1CCC2CNCC21.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline?
The InChIKey is HUVMKWNFRSWLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c17-16(18)24-15-12-2-1-3-14(11(12)4-6-20-15)25(22,23)21-7-5-10-8-19-9-13(10)21/h1-4,6,10,13,16,19H,5,7-9H2.
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline?
5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline has a molecular weight of 369.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylsulfonyl)-1-(difluoromethoxy)isoquinoline is sourced from PubChem (CID 176668007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).