1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone

C18H28F3N3O3S — CID 24998065

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(S(=O)(=O)CC(F)(F)F)CC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C18H28F3N3O3S/c19-18(20,21)14-28(26,27)24-8-3-7-22(10-11-24)13-17(25)23-9-6-15-4-1-2-5-16(15)12-23/h5,15H,1-4,6-14H2
InChIKeyHXOTXXOPRAHIKG-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.85
Rot. Bonds4

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 24998065) has the molecular formula C18H28F3N3O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID24998065
Molecular FormulaC18H28F3N3O3S
Molecular Weight423.50 g/mol
Exact Mass423.18
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(S(=O)(=O)CC(F)(F)F)CC1)N1CCC2CCCC=C2C1
InChIInChI=1S/C18H28F3N3O3S/c19-18(20,21)14-28(26,27)24-8-3-7-22(10-11-24)13-17(25)23-9-6-15-4-1-2-5-16(15)12-23/h5,15H,1-4,6-14H2
InChIKeyHXOTXXOPRAHIKG-UHFFFAOYSA-N
XLogP1.85
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone (CID 24998065) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(S(=O)(=O)CC(F)(F)F)CC1)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is HXOTXXOPRAHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O3S/c19-18(20,21)14-28(26,27)24-8-3-7-22(10-11-24)13-17(25)23-9-6-15-4-1-2-5-16(15)12-23/h5,15H,1-4,6-14H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 423.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2,2,2-trifluoroethylsulfonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 24998065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).