7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride

C25H33ClN2O5 — CID 13092513

IUPAC7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc4c(cc3CC2=O)OCO4)cc1OC.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-26(11-7-18-5-6-21(29-2)22(13-18)30-3)9-4-10-27-12-8-19-14-23-24(32-17-31-23)15-20(19)16-25(27)28;/h5-6,13-15H,4,7-12,16-17H2,1-3H3;1H
InChIKeyNJQHWPTUTLVXNS-UHFFFAOYSA-N
MW477.00 g/mol
LogP3.35
Rot. Bonds9

About 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride

7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride (PubChem CID 13092513) has the molecular formula C25H33ClN2O5 and a molecular weight of 477.00 g/mol. Its IUPAC name is 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride.

Molecular Properties

Compound Name7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride
PubChem CID13092513
Molecular FormulaC25H33ClN2O5
Molecular Weight477.00 g/mol
Exact Mass476.21
IUPAC Name7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN2CCc3cc4c(cc3CC2=O)OCO4)cc1OC.Cl
InChIInChI=1S/C25H32N2O5.ClH/c1-26(11-7-18-5-6-21(29-2)22(13-18)30-3)9-4-10-27-12-8-19-14-23-24(32-17-31-23)15-20(19)16-25(27)28;/h5-6,13-15H,4,7-12,16-17H2,1-3H3;1H
InChIKeyNJQHWPTUTLVXNS-UHFFFAOYSA-N
XLogP3.35
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride?
The IUPAC name of 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride (CID 13092513) is 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride.
What is the SMILES notation for 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride?
The canonical SMILES for 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride is COc1ccc(CCN(C)CCCN2CCc3cc4c(cc3CC2=O)OCO4)cc1OC.Cl.
What is the InChIKey of 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride?
The InChIKey is NJQHWPTUTLVXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5.ClH/c1-26(11-7-18-5-6-21(29-2)22(13-18)30-3)9-4-10-27-12-8-19-14-23-24(32-17-31-23)15-20(19)16-25(27)28;/h5-6,13-15H,4,7-12,16-17H2,1-3H3;1H.
What are the key properties of 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride?
7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride has a molecular weight of 477.00 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one;hydrochloride is sourced from PubChem (CID 13092513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).