4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium

C27H33FN+ — CID 123637047

IUPAC4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)CCC(CC)(CC)c1cc(F)c(C)cc1-3
InChIInChI=1S/C27H33FN/c1-5-8-10-20-11-9-12-22-21(20)13-15-29-16-14-27(6-2,7-3)24-18-25(28)19(4)17-23(24)26(22)29/h9,11-13,15,17-18H,5-8,10,14,16H2,1-4H3/q+1
InChIKeyQPFQFCHFWYKBLZ-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.05
Rot. Bonds5

About 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium

4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium (PubChem CID 123637047) has the molecular formula C27H33FN+ and a molecular weight of 390.57 g/mol. Its IUPAC name is 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium.

Molecular Properties

Compound Name4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
PubChem CID123637047
Molecular FormulaC27H33FN+
Molecular Weight390.57 g/mol
Exact Mass390.26
IUPAC Name4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium
SMILESCCCCc1cccc2c3[n+](ccc12)CCC(CC)(CC)c1cc(F)c(C)cc1-3
InChIInChI=1S/C27H33FN/c1-5-8-10-20-11-9-12-22-21(20)13-15-29-16-14-27(6-2,7-3)24-18-25(28)19(4)17-23(24)26(22)29/h9,11-13,15,17-18H,5-8,10,14,16H2,1-4H3/q+1
InChIKeyQPFQFCHFWYKBLZ-UHFFFAOYSA-N
XLogP7.05
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium with MolForge

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Related Compounds

7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
CID 123482755
4'-butyl-10',10'-diethyl-14'-fluoro-2,19',19'-trimethylspiro[6H-isoquinolino[1,2-a]isoquinolin-7-ium-5,9'-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene]
CID 176956273
1-fluoro-5-propylnaphthalene
CID 143275008
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
4-butyl-9-[2-[2-[5-[3-(3,5-diphenylphenyl)phenyl]-2-methylphenyl]pyridin-1-ium-1-yl]ethyl]-8,9-diethyl-8H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123914454
[2-butyl-6-(2-methylphenyl)phenyl]phosphane
CID 154051164
1-butylnaphthalene;ethane
CID 142087052
4,9-dihexylpicene
CID 58426524
4,9-didodecylpicene
CID 58426566
1,3-dimethyl-5-propylnaphthalene
CID 57064883
2-(2-butyl-6-fluorophenoxy)ethanol
CID 58241999
1-butyl-5-methyl-9H-fluorene
CID 173246680

Frequently Asked Questions

What is the IUPAC name of 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The IUPAC name of 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium (CID 123637047) is 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium.
What is the SMILES notation for 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The canonical SMILES for 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium is CCCCc1cccc2c3[n+](ccc12)CCC(CC)(CC)c1cc(F)c(C)cc1-3.
What is the InChIKey of 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
The InChIKey is QPFQFCHFWYKBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN/c1-5-8-10-20-11-9-12-22-21(20)13-15-29-16-14-27(6-2,7-3)24-18-25(28)19(4)17-23(24)26(22)29/h9,11-13,15,17-18H,5-8,10,14,16H2,1-4H3/q+1.
What are the key properties of 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium?
4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium has a molecular weight of 390.57 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-10,10-diethyl-12-fluoro-13-methyl-8,9-dihydroisoquinolino[1,2-a][2]benzazepin-7-ium is sourced from PubChem (CID 123637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).