2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide

C21H22F3N2O3+ — CID 7678053

IUPAC2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC[C@H]1c2cc3c(cc2CC[NH+]1CC(=O)Nc1ccc(F)c(F)c1F)OCCCO3
InChIInChI=1S/C21H21F3N2O3/c1-12-14-10-18-17(28-7-2-8-29-18)9-13(14)5-6-26(12)11-19(27)25-16-4-3-15(22)20(23)21(16)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,27)/p+1/t12-/m0/s1
InChIKeyXPIMYRCLMNIGNQ-LBPRGKRZSA-O
MW407.41 g/mol
LogP2.41
Rot. Bonds3

About 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide

2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 7678053) has the molecular formula C21H22F3N2O3+ and a molecular weight of 407.41 g/mol. Its IUPAC name is 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID7678053
Molecular FormulaC21H22F3N2O3+
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC[C@H]1c2cc3c(cc2CC[NH+]1CC(=O)Nc1ccc(F)c(F)c1F)OCCCO3
InChIInChI=1S/C21H21F3N2O3/c1-12-14-10-18-17(28-7-2-8-29-18)9-13(14)5-6-26(12)11-19(27)25-16-4-3-15(22)20(23)21(16)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,27)/p+1/t12-/m0/s1
InChIKeyXPIMYRCLMNIGNQ-LBPRGKRZSA-O
XLogP2.41
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
CID 7646632
N-(3-acetylphenyl)-2-[(7R)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]acetamide
CID 7677874
N-(2,4-difluorophenyl)-2-[(1R)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7646837
N-(4-chloro-2-fluorophenyl)-2-[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999938
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 26943463
N-[(1S,2R)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetamide
CID 9197964
N-(2,5-dichlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]acetamide
CID 9434626
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclopentanecarboxamide
CID 2534365
N-(2-fluoro-4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8583450
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3,4-trifluoroanilino)acetamide
CID 30717019
2-[cyclohexylmethyl(methyl)amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 8550278
2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)acetamide
CID 2117129

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide (CID 7678053) is 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide is C[C@H]1c2cc3c(cc2CC[NH+]1CC(=O)Nc1ccc(F)c(F)c1F)OCCCO3.
What is the InChIKey of 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is XPIMYRCLMNIGNQ-LBPRGKRZSA-O. The full InChI is InChI=1S/C21H21F3N2O3/c1-12-14-10-18-17(28-7-2-8-29-18)9-13(14)5-6-26(12)11-19(27)25-16-4-3-15(22)20(23)21(16)24/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,27)/p+1/t12-/m0/s1.
What are the key properties of 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide?
2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 407.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-methyl-3,4,7,8,9,10-hexahydro-2H-[1,4]dioxepino[2,3-g]isoquinolin-8-ium-8-yl]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 7678053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).