5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid

C24H28FNO4S — CID 143253412

IUPAC5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCC(CN3CCc4ccccc4C3)CC2)ccc1F
InChIInChI=1S/C24H28FNO4S/c25-23-11-10-21(14-22(23)24(27)28)31(29,30)20-7-3-4-17(8-9-20)15-26-13-12-18-5-1-2-6-19(18)16-26/h1-2,5-6,10-11,14,17,20H,3-4,7-9,12-13,15-16H2,(H,27,28)
InChIKeyDNLVEYNXHIYULF-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.30
Rot. Bonds5

About 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid

5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid (PubChem CID 143253412) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid
PubChem CID143253412
Molecular FormulaC24H28FNO4S
Molecular Weight445.56 g/mol
Exact Mass445.17
IUPAC Name5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)C2CCCC(CN3CCc4ccccc4C3)CC2)ccc1F
InChIInChI=1S/C24H28FNO4S/c25-23-11-10-21(14-22(23)24(27)28)31(29,30)20-7-3-4-17(8-9-20)15-26-13-12-18-5-1-2-6-19(18)16-26/h1-2,5-6,10-11,14,17,20H,3-4,7-9,12-13,15-16H2,(H,27,28)
InChIKeyDNLVEYNXHIYULF-UHFFFAOYSA-N
XLogP4.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid?
The IUPAC name of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid (CID 143253412) is 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid is O=C(O)c1cc(S(=O)(=O)C2CCCC(CN3CCc4ccccc4C3)CC2)ccc1F.
What is the InChIKey of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid?
The InChIKey is DNLVEYNXHIYULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S/c25-23-11-10-21(14-22(23)24(27)28)31(29,30)20-7-3-4-17(8-9-20)15-26-13-12-18-5-1-2-6-19(18)16-26/h1-2,5-6,10-11,14,17,20H,3-4,7-9,12-13,15-16H2,(H,27,28).
What are the key properties of 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid?
5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid has a molecular weight of 445.56 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cycloheptyl]sulfonyl-2-fluorobenzoic acid is sourced from PubChem (CID 143253412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).