1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine

C20H23NO2 — CID 172845443

IUPAC1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine
SMILESCOc1ccc2c(c1)CNCc1cc(OC)cc(C3CCC3)c1-2
InChIInChI=1S/C20H23NO2/c1-22-16-6-7-18-14(8-16)11-21-12-15-9-17(23-2)10-19(20(15)18)13-4-3-5-13/h6-10,13,21H,3-5,11-12H2,1-2H3
InChIKeyXIVVMJNVXQLCEB-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.24
Rot. Bonds3

About 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine

1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine (PubChem CID 172845443) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine.

Molecular Properties

Compound Name1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine
PubChem CID172845443
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine
SMILESCOc1ccc2c(c1)CNCc1cc(OC)cc(C3CCC3)c1-2
InChIInChI=1S/C20H23NO2/c1-22-16-6-7-18-14(8-16)11-21-12-15-9-17(23-2)10-19(20(15)18)13-4-3-5-13/h6-10,13,21H,3-5,11-12H2,1-2H3
InChIKeyXIVVMJNVXQLCEB-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-(4-methoxy-2-methylphenyl)azepane
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2-(2-cyclooctyl-4-methoxyphenyl)pyridine
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2-cyclobutyl-5-methoxy-1H-indole
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7-methoxy-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride
CID 161060246
6-methoxy-1-piperidin-4-yl-3,4-dihydroisoquinoline
CID 18172389
ethane;7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 143868283
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CID 9169269

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine?
The IUPAC name of 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine (CID 172845443) is 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine.
What is the SMILES notation for 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine?
The canonical SMILES for 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine is COc1ccc2c(c1)CNCc1cc(OC)cc(C3CCC3)c1-2.
What is the InChIKey of 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine?
The InChIKey is XIVVMJNVXQLCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-22-16-6-7-18-14(8-16)11-21-12-15-9-17(23-2)10-19(20(15)18)13-4-3-5-13/h6-10,13,21H,3-5,11-12H2,1-2H3.
What are the key properties of 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine?
1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine has a molecular weight of 309.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3,9-dimethoxy-6,7-dihydro-5H-benzo[d][2]benzazepine is sourced from PubChem (CID 172845443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).