4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one

C30H35FN2O3S — CID 147258186

IUPAC4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1
InChIInChI=1S/C30H35FN2O3S/c1-22(2)32(20-24-8-12-28(31)13-9-24)17-4-5-30(34)26-10-11-27-21-33(18-16-25(27)19-26)37(35,36)29-14-6-23(3)7-15-29/h6-15,19,22H,4-5,16-18,20-21H2,1-3H3
InChIKeyCOARVGDHLKPXEQ-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.75
Rot. Bonds10

About 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one

4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one (PubChem CID 147258186) has the molecular formula C30H35FN2O3S and a molecular weight of 522.69 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
PubChem CID147258186
Molecular FormulaC30H35FN2O3S
Molecular Weight522.69 g/mol
Exact Mass522.24
IUPAC Name4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1
InChIInChI=1S/C30H35FN2O3S/c1-22(2)32(20-24-8-12-28(31)13-9-24)17-4-5-30(34)26-10-11-27-21-33(18-16-25(27)19-26)37(35,36)29-14-6-23(3)7-15-29/h6-15,19,22H,4-5,16-18,20-21H2,1-3H3
InChIKeyCOARVGDHLKPXEQ-UHFFFAOYSA-N
XLogP5.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one (CID 147258186) is 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one is Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)CCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
The InChIKey is COARVGDHLKPXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O3S/c1-22(2)32(20-24-8-12-28(31)13-9-24)17-4-5-30(34)26-10-11-27-21-33(18-16-25(27)19-26)37(35,36)29-14-6-23(3)7-15-29/h6-15,19,22H,4-5,16-18,20-21H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one?
4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one has a molecular weight of 522.69 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl-propan-2-ylamino]-1-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]butan-1-one is sourced from PubChem (CID 147258186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).