7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one

C28H32N2O3 — CID 70385548

IUPAC7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)C(C)c1cccc3ccccc13)C=C2
InChIInChI=1S/C28H32N2O3/c1-20(24-12-7-10-21-9-5-6-11-25(21)24)29(2)14-8-15-30-16-13-22-17-26(32-3)27(33-4)18-23(22)19-28(30)31/h5-7,9-13,16-18,20H,8,14-15,19H2,1-4H3
InChIKeyXXZARXOEXGSONA-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.30
Rot. Bonds8

About 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one

7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one (PubChem CID 70385548) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
PubChem CID70385548
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one
SMILESCOc1cc2c(cc1OC)CC(=O)N(CCCN(C)C(C)c1cccc3ccccc13)C=C2
InChIInChI=1S/C28H32N2O3/c1-20(24-12-7-10-21-9-5-6-11-25(21)24)29(2)14-8-15-30-16-13-22-17-26(32-3)27(33-4)18-23(22)19-28(30)31/h5-7,9-13,16-18,20H,8,14-15,19H2,1-4H3
InChIKeyXXZARXOEXGSONA-UHFFFAOYSA-N
XLogP5.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one?
The IUPAC name of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one (CID 70385548) is 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one is COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C(C)c1cccc3ccccc13)C=C2.
What is the InChIKey of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one?
The InChIKey is XXZARXOEXGSONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20(24-12-7-10-21-9-5-6-11-25(21)24)29(2)14-8-15-30-16-13-22-17-26(32-3)27(33-4)18-23(22)19-28(30)31/h5-7,9-13,16-18,20H,8,14-15,19H2,1-4H3.
What are the key properties of 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one?
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one has a molecular weight of 444.58 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1H-3-benzazepin-2-one is sourced from PubChem (CID 70385548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).