1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C18H17NO3 — CID 162634923

IUPAC1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2CC1
InChIInChI=1S/C18H17NO3/c20-18(15-5-6-16-17(11-15)22-12-21-16)19-9-7-13-3-1-2-4-14(13)8-10-19/h1-6,11H,7-10,12H2
InChIKeyKAJNFPXNJFYPFX-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.66
Rot. Bonds1

About 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 162634923) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID162634923
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2CC1
InChIInChI=1S/C18H17NO3/c20-18(15-5-6-16-17(11-15)22-12-21-16)19-9-7-13-3-1-2-4-14(13)8-10-19/h1-6,11H,7-10,12H2
InChIKeyKAJNFPXNJFYPFX-UHFFFAOYSA-N
XLogP2.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
[4-(2-aminobenzoyl)piperazin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 119944182
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
1-(1,3-benzodioxole-5-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433235
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 162634923) is 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc2CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is KAJNFPXNJFYPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-18(15-5-6-16-17(11-15)22-12-21-16)19-9-7-13-3-1-2-4-14(13)8-10-19/h1-6,11H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 295.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 162634923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).