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

C23H27N2O4+ — CID 7677874

IUPACN-(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
SMILESCC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1
InChIInChI=1S/C23H26N2O4/c1-15-20-13-22-21(28-9-4-10-29-22)12-18(20)7-8-25(15)14-23(27)24-19-6-3-5-17(11-19)16(2)26/h3,5-6,11-13,15H,4,7-10,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyKTXSHSBMTMNEQH-OAHLLOKOSA-O
MW395.48 g/mol
LogP2.19
Rot. Bonds4

About 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

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 (PubChem CID 7677874) has the molecular formula C23H27N2O4+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID7677874
Molecular FormulaC23H27N2O4+
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC NameN-(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
SMILESCC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1
InChIInChI=1S/C23H26N2O4/c1-15-20-13-22-21(28-9-4-10-29-22)12-18(20)7-8-25(15)14-23(27)24-19-6-3-5-17(11-19)16(2)26/h3,5-6,11-13,15H,4,7-10,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyKTXSHSBMTMNEQH-OAHLLOKOSA-O
XLogP2.19
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]acetamide
CID 7097141
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
N'-(3-acetylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108956149
[2-(3-acetylanilino)-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192229
N-(3-acetylphenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930165
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4893288
N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
N-(3-methoxyphenyl)-2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]acetamide
CID 8999717
2-[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8999626
N-(3-acetylphenyl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8992883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cccc(NC(=O)C[NH+]2CCc3cc4c(cc3[C@H]2C)OCCCO4)c1.
What is the InChIKey of 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?
The InChIKey is KTXSHSBMTMNEQH-OAHLLOKOSA-O. The full InChI is InChI=1S/C23H26N2O4/c1-15-20-13-22-21(28-9-4-10-29-22)12-18(20)7-8-25(15)14-23(27)24-19-6-3-5-17(11-19)16(2)26/h3,5-6,11-13,15H,4,7-10,14H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).