(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

C17H17NO2 — CID 11196421

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ccc2c(c1)CCCN[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2/c1-2-6-14-12(4-1)5-3-9-18-17(14)13-7-8-15-16(10-13)20-11-19-15/h1-2,4,6-8,10,17-18H,3,5,9,11H2/t17-/m1/s1
InChIKeyGAGVJEYLUOMBFG-QGZVFWFLSA-N
MW267.33 g/mol
LogP3.04
Rot. Bonds1

About (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine

(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 11196421) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID11196421
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESc1ccc2c(c1)CCCN[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2/c1-2-6-14-12(4-1)5-3-9-18-17(14)13-7-8-15-16(10-13)20-11-19-15/h1-2,4,6-8,10,17-18H,3,5,9,11H2/t17-/m1/s1
InChIKeyGAGVJEYLUOMBFG-QGZVFWFLSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-isoindole
CID 65046520
(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine;hydrochloride
CID 66519216
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 2853101
(4R,4aR,10bS)-4-(1,3-benzodioxol-5-yl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isochromene
CID 56958915
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543748
1-(1,3-benzodioxol-5-yl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5227811
1-(1,3-benzodioxol-5-yl)-5,6-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3961457
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine;hydrochloride
CID 14155913
(1S)-1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 42054648
N-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 43202744

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 11196421) is (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is c1ccc2c(c1)CCCN[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is GAGVJEYLUOMBFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-6-14-12(4-1)5-3-9-18-17(14)13-7-8-15-16(10-13)20-11-19-15/h1-2,4,6-8,10,17-18H,3,5,9,11H2/t17-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine?
(1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 267.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 11196421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).